3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole

C16H12Cl3N3S — CID 17382752

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl3N3S/c1-22-15(11-4-7-13(18)14(19)8-11)20-21-16(22)23-9-10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
InChIKeyTUMLJHLIRZUFOS-UHFFFAOYSA-N
MW384.72 g/mol
LogP5.73
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 17382752) has the molecular formula C16H12Cl3N3S and a molecular weight of 384.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
PubChem CID17382752
Molecular FormulaC16H12Cl3N3S
Molecular Weight384.72 g/mol
Exact Mass382.98
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl3N3S/c1-22-15(11-4-7-13(18)14(19)8-11)20-21-16(22)23-9-10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
InChIKeyTUMLJHLIRZUFOS-UHFFFAOYSA-N
XLogP5.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.72
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole 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-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729080
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine
CID 5108642
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
3-(5-chloro-1-benzofuran-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5038640

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole (CID 17382752) is 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is TUMLJHLIRZUFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3S/c1-22-15(11-4-7-13(18)14(19)8-11)20-21-16(22)23-9-10-2-5-12(17)6-3-10/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 384.72 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17382752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).