2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C17H14N4S — CID 646051

IUPAC2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCc1cccc(-c2nnc(SCC#N)n2-c2ccccc2)c1
InChIInChI=1S/C17H14N4S/c1-13-6-5-7-14(12-13)16-19-20-17(22-11-10-18)21(16)15-8-3-2-4-9-15/h2-9,12H,11H2,1H3
InChIKeyWMZWQCYVBJMYDV-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.86
Rot. Bonds4

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

2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 646051) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID646051
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCc1cccc(-c2nnc(SCC#N)n2-c2ccccc2)c1
InChIInChI=1S/C17H14N4S/c1-13-6-5-7-14(12-13)16-19-20-17(22-11-10-18)21(16)15-8-3-2-4-9-15/h2-9,12H,11H2,1H3
InChIKeyWMZWQCYVBJMYDV-UHFFFAOYSA-N
XLogP3.86
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 646051) is 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is Cc1cccc(-c2nnc(SCC#N)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is WMZWQCYVBJMYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-13-6-5-7-14(12-13)16-19-20-17(22-11-10-18)21(16)15-8-3-2-4-9-15/h2-9,12H,11H2,1H3.
What are the key properties of 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 306.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 646051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).