4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione

C17H17ClN4S — CID 858753

IUPAC4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(NCc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C17H17ClN4S/c1-12-7-8-14(9-15(12)18)19-10-16-20-21-17(23)22(16)11-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,21,23)
InChIKeyNBFSPZRPYODLOH-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.56
Rot. Bonds5

About 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 858753) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID858753
Molecular FormulaC17H17ClN4S
Molecular Weight344.87 g/mol
Exact Mass344.09
IUPAC Name4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(NCc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C17H17ClN4S/c1-12-7-8-14(9-15(12)18)19-10-16-20-21-17(23)22(16)11-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,21,23)
InChIKeyNBFSPZRPYODLOH-UHFFFAOYSA-N
XLogP4.56
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione (CID 858753) is 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(NCc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NBFSPZRPYODLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4S/c1-12-7-8-14(9-15(12)18)19-10-16-20-21-17(23)22(16)11-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,21,23).
What are the key properties of 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.87 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 858753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).