2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C10H7ClN4S — CID 62497072

IUPAC2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1cccc(Cl)c1C#N
InChIInChI=1S/C10H7ClN4S/c1-15-6-13-14-10(15)16-9-4-2-3-8(11)7(9)5-12/h2-4,6H,1H3
InChIKeyPIFJGQMIWGLBMY-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.49
Rot. Bonds2

About 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 62497072) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID62497072
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1cccc(Cl)c1C#N
InChIInChI=1S/C10H7ClN4S/c1-15-6-13-14-10(15)16-9-4-2-3-8(11)7(9)5-12/h2-4,6H,1H3
InChIKeyPIFJGQMIWGLBMY-UHFFFAOYSA-N
XLogP2.49
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 62497072) is 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1cnnc1Sc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is PIFJGQMIWGLBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c1-15-6-13-14-10(15)16-9-4-2-3-8(11)7(9)5-12/h2-4,6H,1H3.
What are the key properties of 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 250.71 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 62497072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).