3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile

C10H7ClN4 — CID 166607590

IUPAC3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
SMILESCc1ncn(-c2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C10H7ClN4/c1-7-13-6-15(14-7)10-3-2-8(5-12)4-9(10)11/h2-4,6H,1H3
InChIKeyCFPAAWGOGHSABF-UHFFFAOYSA-N
MW218.65 g/mol
LogP2.10
Rot. Bonds1

About 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile

3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 166607590) has the molecular formula C10H7ClN4 and a molecular weight of 218.65 g/mol. Its IUPAC name is 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
PubChem CID166607590
Molecular FormulaC10H7ClN4
Molecular Weight218.65 g/mol
Exact Mass218.04
IUPAC Name3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
SMILESCc1ncn(-c2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C10H7ClN4/c1-7-13-6-15(14-7)10-3-2-8(5-12)4-9(10)11/h2-4,6H,1H3
InChIKeyCFPAAWGOGHSABF-UHFFFAOYSA-N
XLogP2.10
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.65
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile (CID 166607590) is 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile is Cc1ncn(-c2ccc(C#N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is CFPAAWGOGHSABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4/c1-7-13-6-15(14-7)10-3-2-8(5-12)4-9(10)11/h2-4,6H,1H3.
What are the key properties of 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile?
3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 218.65 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 166607590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).