2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

C13H12N6OS2 — CID 23067404

IUPAC2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESCc1csc(NC(=O)c2cc(Sc3ncn[nH]3)ccc2N)n1
InChIInChI=1S/C13H12N6OS2/c1-7-5-21-13(17-7)18-11(20)9-4-8(2-3-10(9)14)22-12-15-6-16-19-12/h2-6H,14H2,1H3,(H,15,16,19)(H,17,18,20)
InChIKeyVHPZLMWISYFRDK-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.56
Rot. Bonds4

About 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (PubChem CID 23067404) has the molecular formula C13H12N6OS2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.

Molecular Properties

Compound Name2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
PubChem CID23067404
Molecular FormulaC13H12N6OS2
Molecular Weight332.41 g/mol
Exact Mass332.05
IUPAC Name2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESCc1csc(NC(=O)c2cc(Sc3ncn[nH]3)ccc2N)n1
InChIInChI=1S/C13H12N6OS2/c1-7-5-21-13(17-7)18-11(20)9-4-8(2-3-10(9)14)22-12-15-6-16-19-12/h2-6H,14H2,1H3,(H,15,16,19)(H,17,18,20)
InChIKeyVHPZLMWISYFRDK-UHFFFAOYSA-N
XLogP2.56
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The IUPAC name of 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (CID 23067404) is 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.
What is the SMILES notation for 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The canonical SMILES for 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is Cc1csc(NC(=O)c2cc(Sc3ncn[nH]3)ccc2N)n1.
What is the InChIKey of 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The InChIKey is VHPZLMWISYFRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS2/c1-7-5-21-13(17-7)18-11(20)9-4-8(2-3-10(9)14)22-12-15-6-16-19-12/h2-6H,14H2,1H3,(H,15,16,19)(H,17,18,20).
What are the key properties of 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide has a molecular weight of 332.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is sourced from PubChem (CID 23067404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).