A2ti-2

CAT: 0127-BUP07415-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07415-05Size:100 mg

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CAS Number

482646-13-9

Synonyms

A2ti-2

Purity

=98%

Smiles

Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1

Chemical Information

2-{5-[(2-Methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-ylthio}acetamide

CAS Number	482646-13-9
PubChem CID	1076904
IUPAC Name	2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Molecular Formula	C18H18N4O2S
Molecular Weight	354.4
XLogP	2.7
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	25
Formal Charge	0
Complexity	433

SMILES

CC1=CC=CC=C1OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)N

InChI

InChI=1S/C18H18N4O2S/c1-13-7-5-6-10-15(13)24-11-17-20-21-18(25-12-16(19)23)22(17)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H2,19,23)

InChIKey

DRZJLOOZLBTLAL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 482646-13-9

CID: 1076904

Formula: C18H18N4O2S

MW: 354.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	354.4
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	354.11504700
Monoisotopic Mass	354.11504700
Topological Polar Surface Area	108 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	433
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP07414-01	A2ti-1
PC1003049-01	2,2,2-Trifluoroethyl 2,2,2-trichloroacetate
PC32719-01	2,2,2,2'-Tetrafluoroacetophenone
OR1009873-01	2,2,2,2-Ethylenedinitrilotetraethanol
PC450293-01	2,2-Difluoroethyl 2,2,2-trifluoroethyl carbonate
PC100568-01	2,2,2-Trifluoroethyl 2-cyanoacetate
PC50050-01	2'-Amino-2,2,2-trifluoroacetophenone
PC500831	2- (2,2,2-Trifluoroethoxy) benzaldehyde
PC50095	2- (2,2,2-Trifluoroethyl) naphthalene
PC4974	2,2,2-Trichloroethyl-2-fluoroacrylate

Catalog	Name
BA1986-5.1	A2ti-2
BA1983-5.1	A2ti-1