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

C18H22N4S — CID 955330

IUPAC4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1
InChIInChI=1S/C18H22N4S/c1-2-22-17(16-6-4-3-5-7-16)20-21-18(22)23-13-15-10-8-14(12-19)9-11-15/h8-11,16H,2-7,13H2,1H3
InChIKeyBGIFELVZEHFGGG-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.51
Rot. Bonds5

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

4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 955330) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID955330
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1
InChIInChI=1S/C18H22N4S/c1-2-22-17(16-6-4-3-5-7-16)20-21-18(22)23-13-15-10-8-14(12-19)9-11-15/h8-11,16H,2-7,13H2,1H3
InChIKeyBGIFELVZEHFGGG-UHFFFAOYSA-N
XLogP4.51
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.51
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-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 955330) is 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is CCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1.
What is the InChIKey of 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is BGIFELVZEHFGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-2-22-17(16-6-4-3-5-7-16)20-21-18(22)23-13-15-10-8-14(12-19)9-11-15/h8-11,16H,2-7,13H2,1H3.
What are the key properties of 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 326.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 955330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).