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

C13H12ClN5S2 — CID 2590665

IUPAC3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nc(CSc2nnc(-c3cccc(Cl)c3)n2N)cs1
InChIInChI=1S/C13H12ClN5S2/c1-8-16-11(6-20-8)7-21-13-18-17-12(19(13)15)9-3-2-4-10(14)5-9/h2-6H,7,15H2,1H3
InChIKeyKJIBYIXYNOKDGL-UHFFFAOYSA-N
MW337.86 g/mol
LogP3.37
Rot. Bonds4

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

3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2590665) has the molecular formula C13H12ClN5S2 and a molecular weight of 337.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2590665
Molecular FormulaC13H12ClN5S2
Molecular Weight337.86 g/mol
Exact Mass337.02
IUPAC Name3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nc(CSc2nnc(-c3cccc(Cl)c3)n2N)cs1
InChIInChI=1S/C13H12ClN5S2/c1-8-16-11(6-20-8)7-21-13-18-17-12(19(13)15)9-3-2-4-10(14)5-9/h2-6H,7,15H2,1H3
InChIKeyKJIBYIXYNOKDGL-UHFFFAOYSA-N
XLogP3.37
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762775
2-methyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 2519051
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78763324
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 78900982
3-(3-chlorophenyl)-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 78882236
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2590665) is 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Cc1nc(CSc2nnc(-c3cccc(Cl)c3)n2N)cs1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is KJIBYIXYNOKDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S2/c1-8-16-11(6-20-8)7-21-13-18-17-12(19(13)15)9-3-2-4-10(14)5-9/h2-6H,7,15H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 337.86 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2590665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).