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

C13H12N6OS2 — CID 16729256

IUPACN-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESNn1c(Cc2csc(NC(=O)c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C13H12N6OS2/c14-19-10(17-18-13(19)21)6-9-7-22-12(15-9)16-11(20)8-4-2-1-3-5-8/h1-5,7H,6,14H2,(H,18,21)(H,15,16,20)
InChIKeyDLIQZVFUDBYCQV-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.95
Rot. Bonds4

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

N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16729256) has the molecular formula C13H12N6OS2 and a molecular weight of 332.41 g/mol. Its IUPAC name is N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16729256
Molecular FormulaC13H12N6OS2
Molecular Weight332.41 g/mol
Exact Mass332.05
IUPAC NameN-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESNn1c(Cc2csc(NC(=O)c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C13H12N6OS2/c14-19-10(17-18-13(19)21)6-9-7-22-12(15-9)16-11(20)8-4-2-1-3-5-8/h1-5,7H,6,14H2,(H,18,21)(H,15,16,20)
InChIKeyDLIQZVFUDBYCQV-UHFFFAOYSA-N
XLogP1.95
TPSA101.62 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 ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide (CID 16729256) is N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide is Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is DLIQZVFUDBYCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS2/c14-19-10(17-18-13(19)21)6-9-7-22-12(15-9)16-11(20)8-4-2-1-3-5-8/h1-5,7H,6,14H2,(H,18,21)(H,15,16,20).
What are the key properties of N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 332.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16729256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).