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

C13H12N6OS2 — CID 44565086

IUPAC2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCn1cnnc1Sc1ccc(N)c(C(=O)Nc2nccs2)c1
InChIInChI=1S/C13H12N6OS2/c1-19-7-16-18-13(19)22-8-2-3-10(14)9(6-8)11(20)17-12-15-4-5-21-12/h2-7H,14H2,1H3,(H,15,17,20)
InChIKeySGEAXPZPLDIFIY-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.26
Rot. Bonds4

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

2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 44565086) has the molecular formula C13H12N6OS2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID44565086
Molecular FormulaC13H12N6OS2
Molecular Weight332.41 g/mol
Exact Mass332.05
IUPAC Name2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCn1cnnc1Sc1ccc(N)c(C(=O)Nc2nccs2)c1
InChIInChI=1S/C13H12N6OS2/c1-19-7-16-18-13(19)22-8-2-3-10(14)9(6-8)11(20)17-12-15-4-5-21-12/h2-7H,14H2,1H3,(H,15,17,20)
InChIKeySGEAXPZPLDIFIY-UHFFFAOYSA-N
XLogP2.26
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
CID 449003
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 9819610
2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-((4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl)benzamide
CID 25229552
5-(dimethylsulfamoyl)-2-pyrrolidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 8762613
5-(4H-1,2,4-triazol-3-ylthio)-2-amino-N-(4-methylthiazol-2-yl)benzamide
CID 23067404
2-amino-5-(1-methyl-1H-imidazol-2-ylthio)-N-(4-methylthiazol-2-yl)benzamide
CID 44564989
2-amino-4-fluoro-5-(1-methyl-1H-imidazol-2-ylthio)-N-(4-methylthiazol-2-yl)benzamide
CID 54586307
2-amino-N-(1,3-thiazol-2-yl)benzamide
CID 847246
4-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-N-1,3-thiazol-2-ylbenzamide
CID 851623
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-N-(1,3-thiazol-2-yl)benzamide
CID 980323
2-(3-Butyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-thiazol-2-yl-acetamide
CID 3173042
5-(1H-imidazol-2-ylthio)-2-amino-N-(4-methylthiazol-2-yl)benzamide
CID 44564988

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide (CID 44565086) is 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide is Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2nccs2)c1.
What is the InChIKey of 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is SGEAXPZPLDIFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS2/c1-19-7-16-18-13(19)22-8-2-3-10(14)9(6-8)11(20)17-12-15-4-5-21-12/h2-7H,14H2,1H3,(H,15,17,20).
What are the key properties of 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide?
2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 332.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 44565086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).