2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C14H13ClN6OS2 — CID 2224938

IUPAC2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)n1
InChIInChI=1S/C14H13ClN6OS2/c1-8-6-23-13(17-8)18-11(22)7-24-14-20-19-12(21(14)16)9-2-4-10(15)5-3-9/h2-6H,7,16H2,1H3,(H,17,18,22)
InChIKeyXBNKCELKRPSRHP-UHFFFAOYSA-N
MW380.89 g/mol
LogP2.81
Rot. Bonds5

About 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 2224938) has the molecular formula C14H13ClN6OS2 and a molecular weight of 380.89 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID2224938
Molecular FormulaC14H13ClN6OS2
Molecular Weight380.89 g/mol
Exact Mass380.03
IUPAC Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)n1
InChIInChI=1S/C14H13ClN6OS2/c1-8-6-23-13(17-8)18-11(22)7-24-14-20-19-12(21(14)16)9-2-4-10(15)5-3-9/h2-6H,7,16H2,1H3,(H,17,18,22)
InChIKeyXBNKCELKRPSRHP-UHFFFAOYSA-N
XLogP2.81
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 346935
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 861927
4-chloro-N-[3-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
CID 44429475
N-(3-((2-acetamidothiazol-4-yl)methyl)-5-(cyanomethylthio)-4H-1,2,4-triazol-4-yl)-4-chlorobenzamide
CID 44429476
N-[3-(2-benzoylamino-thiazol-4-ylmethyl)-5-cyanomethylsulfanyl-[1,2,4]triazol-4-yl]-4-chloro-benzamide
CID 44429477
Methyl 2-[[5-[(2-acetamidothiazol-4-yl)methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 44429486
2-(5-((2-(2-chloroacetamido)thiazol-4-yl)methyl)-4-(4-chlorobenzamido)-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 44429493
2-(5-((2-acetamidothiazol-4-yl)methyl)-4-(4-chlorobenzamido)-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 44429494
2-(5-((2-benzamidothiazol-4-yl)methyl)-4-(4-chlorobenzamido)-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 44429495
N-[3-[2-(2-acetylhydrazino)-2-oxo-ethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]-4-chloro-benzamide
CID 44429501
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-(2-acetylhydrazino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]-4-chloro-benzamide
CID 44429502
N-[3-[2-(2-acetylhydrazino)-2-oxo-ethyl]sulfanyl-5-[(2-benzamidothiazol-4-yl)methyl]-1,2,4-triazol-4-yl]-4-chloro-benzamide
CID 44429503

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 2224938) is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)n1.
What is the InChIKey of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is XBNKCELKRPSRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6OS2/c1-8-6-23-13(17-8)18-11(22)7-24-14-20-19-12(21(14)16)9-2-4-10(15)5-3-9/h2-6H,7,16H2,1H3,(H,17,18,22).
What are the key properties of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 380.89 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2224938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).