2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

C12H12N4S — CID 3228152

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCc1nnc(SCC#N)n1Cc1ccccc1
InChIInChI=1S/C12H12N4S/c1-10-14-15-12(17-8-7-13)16(10)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3
InChIKeyHBDWOBLMUVCALJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.25
Rot. Bonds4

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 3228152) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID3228152
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCc1nnc(SCC#N)n1Cc1ccccc1
InChIInChI=1S/C12H12N4S/c1-10-14-15-12(17-8-7-13)16(10)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3
InChIKeyHBDWOBLMUVCALJ-UHFFFAOYSA-N
XLogP2.25
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
CID 2476885
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 7988889
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8005939
4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 112785571
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7169932

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 3228152) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is Cc1nnc(SCC#N)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is HBDWOBLMUVCALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-10-14-15-12(17-8-7-13)16(10)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 3228152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).