4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C17H20N4S — CID 955138

IUPAC4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1
InChIInChI=1S/C17H20N4S/c1-21-16(15-5-3-2-4-6-15)19-20-17(21)22-12-14-9-7-13(11-18)8-10-14/h7-10,15H,2-6,12H2,1H3
InChIKeyLFDYVIUWMBTFCZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.03
Rot. Bonds4

About 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 955138) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID955138
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1
InChIInChI=1S/C17H20N4S/c1-21-16(15-5-3-2-4-6-15)19-20-17(21)22-12-14-9-7-13(11-18)8-10-14/h7-10,15H,2-6,12H2,1H3
InChIKeyLFDYVIUWMBTFCZ-UHFFFAOYSA-N
XLogP4.03
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 955138) is 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1.
What is the InChIKey of 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is LFDYVIUWMBTFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-21-16(15-5-3-2-4-6-15)19-20-17(21)22-12-14-9-7-13(11-18)8-10-14/h7-10,15H,2-6,12H2,1H3.
What are the key properties of 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 312.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 955138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).