2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile

C9H5ClN4 — CID 3328680

IUPAC2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1-n1cncn1
InChIInChI=1S/C9H5ClN4/c10-8-2-1-3-9(7(8)4-11)14-6-12-5-13-14/h1-3,5-6H
InChIKeyWOAFJVVJCURVIM-UHFFFAOYSA-N
MW204.62 g/mol
LogP1.79
Rot. Bonds1

About 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile

2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 3328680) has the molecular formula C9H5ClN4 and a molecular weight of 204.62 g/mol. Its IUPAC name is 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID3328680
Molecular FormulaC9H5ClN4
Molecular Weight204.62 g/mol
Exact Mass204.02
IUPAC Name2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1-n1cncn1
InChIInChI=1S/C9H5ClN4/c10-8-2-1-3-9(7(8)4-11)14-6-12-5-13-14/h1-3,5-6H
InChIKeyWOAFJVVJCURVIM-UHFFFAOYSA-N
XLogP1.79
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile (CID 3328680) is 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1c(Cl)cccc1-n1cncn1.
What is the InChIKey of 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is WOAFJVVJCURVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4/c10-8-2-1-3-9(7(8)4-11)14-6-12-5-13-14/h1-3,5-6H.
What are the key properties of 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile?
2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 204.62 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 3328680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).