2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile

C11H9ClN4S — CID 3845288

IUPAC2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1n[nH]c(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H9ClN4S/c12-8-1-3-9(4-2-8)17-7-11-14-10(5-6-13)15-16-11/h1-4H,5,7H2,(H,14,15,16)
InChIKeyFBEXDJOWXLKCOG-UHFFFAOYSA-N
MW264.74 g/mol
LogP2.82
Rot. Bonds4

About 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile

2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile (PubChem CID 3845288) has the molecular formula C11H9ClN4S and a molecular weight of 264.74 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile
PubChem CID3845288
Molecular FormulaC11H9ClN4S
Molecular Weight264.74 g/mol
Exact Mass264.02
IUPAC Name2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1n[nH]c(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H9ClN4S/c12-8-1-3-9(4-2-8)17-7-11-14-10(5-6-13)15-16-11/h1-4H,5,7H2,(H,14,15,16)
InChIKeyFBEXDJOWXLKCOG-UHFFFAOYSA-N
XLogP2.82
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile?
The IUPAC name of 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile (CID 3845288) is 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile is N#CCc1n[nH]c(CSc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile?
The InChIKey is FBEXDJOWXLKCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S/c12-8-1-3-9(4-2-8)17-7-11-14-10(5-6-13)15-16-11/h1-4H,5,7H2,(H,14,15,16).
What are the key properties of 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile?
2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile has a molecular weight of 264.74 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]acetonitrile is sourced from PubChem (CID 3845288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).