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

C16H18N4S — CID 647729

IUPAC2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(C2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C16H18N4S/c17-11-12-21-16-19-18-15(13-7-3-1-4-8-13)20(16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,12H2
InChIKeyHHGOYEIEAAFCPK-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.93
Rot. Bonds4

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

2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 647729) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID647729
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(C2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C16H18N4S/c17-11-12-21-16-19-18-15(13-7-3-1-4-8-13)20(16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,12H2
InChIKeyHHGOYEIEAAFCPK-UHFFFAOYSA-N
XLogP3.93
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 647729) is 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc(C2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is HHGOYEIEAAFCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c17-11-12-21-16-19-18-15(13-7-3-1-4-8-13)20(16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,12H2.
What are the key properties of 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 298.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 647729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).