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

C10H7ClN4S — CID 63089221

IUPAC3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1ccc(C#N)cc1Cl
InChIInChI=1S/C10H7ClN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3
InChIKeyQRDZRSMIAKNAFK-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.49
Rot. Bonds2

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

3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 63089221) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID63089221
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1ccc(C#N)cc1Cl
InChIInChI=1S/C10H7ClN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3
InChIKeyQRDZRSMIAKNAFK-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 82798703
2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62497072
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 28602383
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119310188
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 102664408
3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 55219011
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide
CID 119310193
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide
CID 119760632

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 63089221) is 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1cnnc1Sc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is QRDZRSMIAKNAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3.
What are the key properties of 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
3-chloro-4-[(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 3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 63089221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).