4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H14ClN3OS — CID 899156

IUPAC4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cl)cc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C16H14ClN3OS/c1-21-14-8-7-12(17)9-13(14)15-18-19-16(22)20(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,22)
InChIKeyNOOQIZVANABYFI-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.32
Rot. Bonds4

About 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 899156) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID899156
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cl)cc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C16H14ClN3OS/c1-21-14-8-7-12(17)9-13(14)15-18-19-16(22)20(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,22)
InChIKeyNOOQIZVANABYFI-UHFFFAOYSA-N
XLogP4.32
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzyl-3-(5-chloro-2-methoxyphenyl)-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

Related Compounds

4-benzyl-3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 1971353
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-benzyl-5-[(3-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 845209
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
3-(4-chlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6868326
5-(5-chloro-2-methoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 701674
4-Benzyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 864561
5-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 920318
4-butyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2210728
5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 2383099
5-(2,4-Dichlorophenyl)-4-{[(E,2E)-3-(2-methoxyphenyl)-2-propenylidene]amino}-4H-1,2,4-triazol-3-YL hydrosulfide
CID 6866993

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 899156) is 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(Cl)cc1-c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NOOQIZVANABYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-21-14-8-7-12(17)9-13(14)15-18-19-16(22)20(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 331.83 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 899156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).