3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine

C19H16ClN5S2 — CID 9408356

IUPAC3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)n2N)cc1
InChIInChI=1S/C19H16ClN5S2/c1-12-2-4-13(5-3-12)17-23-24-19(25(17)21)27-11-16-10-26-18(22-16)14-6-8-15(20)9-7-14/h2-10H,11,21H2,1H3
InChIKeyASLQYOXPSIOXJM-UHFFFAOYSA-N
MW413.96 g/mol
LogP5.04
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine

3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 9408356) has the molecular formula C19H16ClN5S2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID9408356
Molecular FormulaC19H16ClN5S2
Molecular Weight413.96 g/mol
Exact Mass413.05
IUPAC Name3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)n2N)cc1
InChIInChI=1S/C19H16ClN5S2/c1-12-2-4-13(5-3-12)17-23-24-19(25(17)21)27-11-16-10-26-18(22-16)14-6-8-15(20)9-7-14/h2-10H,11,21H2,1H3
InChIKeyASLQYOXPSIOXJM-UHFFFAOYSA-N
XLogP5.04
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine 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-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2433072
3-(furan-2-yl)-5-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7638270
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19728718
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762775
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665
2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 46083230
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7816798
3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
CID 139224322
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
2-(4-chlorophenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 7675706

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (CID 9408356) is 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc(SCc3csc(-c4ccc(Cl)cc4)n3)n2N)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is ASLQYOXPSIOXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5S2/c1-12-2-4-13(5-3-12)17-23-24-19(25(17)21)27-11-16-10-26-18(22-16)14-6-8-15(20)9-7-14/h2-10H,11,21H2,1H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 413.96 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 9408356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).