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

C17H20N4S — CID 651090

IUPAC2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(C2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C17H20N4S/c18-11-12-22-17-20-19-16(15-9-5-2-6-10-15)21(17)13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-10,12-13H2
InChIKeyZCNZXSIGAXAFPC-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.99
Rot. Bonds5

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

2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 651090) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID651090
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(C2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C17H20N4S/c18-11-12-22-17-20-19-16(15-9-5-2-6-10-15)21(17)13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-10,12-13H2
InChIKeyZCNZXSIGAXAFPC-UHFFFAOYSA-N
XLogP3.99
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 651090) is 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc(C2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is ZCNZXSIGAXAFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c18-11-12-22-17-20-19-16(15-9-5-2-6-10-15)21(17)13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-10,12-13H2.
What are the key properties of 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 312.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 651090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).