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Triazophos-D5

CAT: 0572-TRC-T767592-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T767592-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1773496-62-0
Synonyms
Triazophos D5 (Phenyl D5)
Hazard Statement
Toxic if swallowed; UN number: UN3018; Packing Group: II
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(c([2H])c1[2H])n2cnc(OP(=S)(OCC)OCC)n2
Molecular Formula
C12 2H5 H11 N3 O3 P S
Molecular Weight
318.34
InChI
InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/i5D,6D,7D,8D,9D
Additionnal Information
IUPAC name: diethoxy-[[1-(2,3,4,5,6-pentadeuteriophenyl)-1,2,4-triazol-3-yl]oxy]-sulfanylidene-λ^{5}-phosphane
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

O,O-diethyl O-1-((2,3,4,5,6-2H5)phenyl)-1H-1,2,4-triazol-3-yl phosphorothioate
CAS Number1773496-62-0
PubChem CID156613465
IUPAC Namediethoxy-[[1-(2,3,4,5,6-pentadeuteriophenyl)-1,2,4-triazol-3-yl]oxy]-sulfanylidene-lambda5-phosphane
Molecular FormulaC12H16N3O3PS
Molecular Weight318.35
XLogP3.5
Topological Polar Surface Area90.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count20
Formal Charge0
Complexity332
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])N2C=NC(=N2)OP(=S)(OCC)OCC)[2H])[2H]
InChI
InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/i5D,6D,7D,8D,9D
InChIKey
AMFGTOFWMRQMEM-CFEWMVNUSA-N
Chemical Structure
2D Structure
2D structure of O,O-diethyl O-1-((2,3,4,5,6-2H5)phenyl)-1H-1,2,4-triazol-3-yl phosphorothioate
CAS: 1773496-62-0
CID: 156613465
Formula: C12H16N3O3PS
MW: 318.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.35
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass318.09638328
Monoisotopic Mass318.09638328
Topological Polar Surface Area90.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity332
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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