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

C13H13N7OS2 — CID 44565040

IUPAC2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCc1nsc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIInChI=1S/C13H13N7OS2/c1-7-16-12(23-19-7)17-11(21)9-5-8(3-4-10(9)14)22-13-18-15-6-20(13)2/h3-6H,14H2,1-2H3,(H,16,17,19,21)
InChIKeyAZMDKDLMECFFMX-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.96
Rot. Bonds4

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

2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 44565040) has the molecular formula C13H13N7OS2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID44565040
Molecular FormulaC13H13N7OS2
Molecular Weight347.43 g/mol
Exact Mass347.06
IUPAC Name2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESCc1nsc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIInChI=1S/C13H13N7OS2/c1-7-16-12(23-19-7)17-11(21)9-5-8(3-4-10(9)14)22-13-18-15-6-20(13)2/h3-6H,14H2,1-2H3,(H,16,17,19,21)
InChIKeyAZMDKDLMECFFMX-UHFFFAOYSA-N
XLogP1.96
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 44565040) is 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide is Cc1nsc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1.
What is the InChIKey of 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is AZMDKDLMECFFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7OS2/c1-7-16-12(23-19-7)17-11(21)9-5-8(3-4-10(9)14)22-13-18-15-6-20(13)2/h3-6H,14H2,1-2H3,(H,16,17,19,21).
What are the key properties of 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 347.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 44565040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).