4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H15ClN4OS — CID 4726790

IUPAC4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1NCc1ccccc1Cl
InChIInChI=1S/C16H15ClN4OS/c1-22-14-9-5-3-7-12(14)15-19-20-16(23)21(15)18-10-11-6-2-4-8-13(11)17/h2-9,18H,10H2,1H3,(H,20,23)
InChIKeyXAUFOSHZIRZHMD-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.01
Rot. Bonds5

About 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4726790) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID4726790
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1NCc1ccccc1Cl
InChIInChI=1S/C16H15ClN4OS/c1-22-14-9-5-3-7-12(14)15-19-20-16(23)21(15)18-10-11-6-2-4-8-13(11)17/h2-9,18H,10H2,1H3,(H,20,23)
InChIKeyXAUFOSHZIRZHMD-UHFFFAOYSA-N
XLogP4.01
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-chlorophenyl)methylamino]-3-(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-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66539604
4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66540948
4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726413
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66541527
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66540389
4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66542413
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66540559
4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726921
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726585
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123
4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726150
5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 4726731

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 4726790) is 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1NCc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XAUFOSHZIRZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-22-14-9-5-3-7-12(14)15-19-20-16(23)21(15)18-10-11-6-2-4-8-13(11)17/h2-9,18H,10H2,1H3,(H,20,23).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 346.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).