2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C17H13ClN4OS — CID 3685194

IUPAC2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccccc1-c1nnc(SCC#N)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN4OS/c1-23-15-8-3-2-7-14(15)16-20-21-17(24-10-9-19)22(16)13-6-4-5-12(18)11-13/h2-8,11H,10H2,1H3
InChIKeyFSIDRYBZBODYFV-UHFFFAOYSA-N
MW356.84 g/mol
LogP4.21
Rot. Bonds5

About 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3685194) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3685194
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccccc1-c1nnc(SCC#N)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN4OS/c1-23-15-8-3-2-7-14(15)16-20-21-17(24-10-9-19)22(16)13-6-4-5-12(18)11-13/h2-8,11H,10H2,1H3
InChIKeyFSIDRYBZBODYFV-UHFFFAOYSA-N
XLogP4.21
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2680759
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3168318
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2613430
2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3494125
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2084397
4-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40560058
5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112782438
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3989614
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31103012
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55400920
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3685194) is 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COc1ccccc1-c1nnc(SCC#N)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is FSIDRYBZBODYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-23-15-8-3-2-7-14(15)16-20-21-17(24-10-9-19)22(16)13-6-4-5-12(18)11-13/h2-8,11H,10H2,1H3.
What are the key properties of 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 356.84 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3685194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).