Products for Research Use Only
RegisterLogin

VU6012962

CAT: 0127-BUP12600-02Size: 5 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0127-BUP12600-02Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
2313526-86-0
Purity
=95%
Smiles
COc1cc(ccc1OCC1CC1)C(=O)Nc1cc(OC(F)(F)F)ccc1-n1cncn1

Chemical Information

N-(2-(1H-1,2,4-Triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(cyclopropylmethoxy)-3-methoxybenzamide
CAS Number2313526-86-0
PubChem CID137321168
IUPAC Name4-(cyclopropylmethoxy)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
Molecular FormulaC21H19F3N4O4
Molecular Weight448.4
XLogP4.4
Topological Polar Surface Area87.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity637
SMILES
COC1=C(C=CC(=C1)C(=O)NC2=C(C=CC(=C2)OC(F)(F)F)N3C=NC=N3)OCC4CC4
InChI
InChI=1S/C21H19F3N4O4/c1-30-19-8-14(4-7-18(19)31-10-13-2-3-13)20(29)27-16-9-15(32-21(22,23)24)5-6-17(16)28-12-25-11-26-28/h4-9,11-13H,2-3,10H2,1H3,(H,27,29)
InChIKey
IQNLJJLZIVCGFI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(1H-1,2,4-Triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(cyclopropylmethoxy)-3-methoxybenzamide
CAS: 2313526-86-0
CID: 137321168
Formula: C21H19F3N4O4
MW: 448.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.4
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass448.13583959
Monoisotopic Mass448.13583959
Topological Polar Surface Area87.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5571-5.1VU6012962

Popular Products