N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide

C13H12N6O2S — CID 135800525

IUPACN-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide
SMILESCNC(=O)c1nnsc1-c1n[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C13H12N6O2S/c1-7-3-5-8(6-4-7)19-13(21)10(15-17-19)11-9(12(20)14-2)16-18-22-11/h3-6,17H,1-2H3,(H,14,20)
InChIKeyWYELQZWEEWKABG-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.75
Rot. Bonds3

About N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide

N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide (PubChem CID 135800525) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide
PubChem CID135800525
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC NameN-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide
SMILESCNC(=O)c1nnsc1-c1n[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C13H12N6O2S/c1-7-3-5-8(6-4-7)19-13(21)10(15-17-19)11-9(12(20)14-2)16-18-22-11/h3-6,17H,1-2H3,(H,14,20)
InChIKeyWYELQZWEEWKABG-UHFFFAOYSA-N
XLogP0.75
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide?
The IUPAC name of N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide (CID 135800525) is N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide?
The canonical SMILES for N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide is CNC(=O)c1nnsc1-c1n[nH]n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide?
The InChIKey is WYELQZWEEWKABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c1-7-3-5-8(6-4-7)19-13(21)10(15-17-19)11-9(12(20)14-2)16-18-22-11/h3-6,17H,1-2H3,(H,14,20).
What are the key properties of N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide?
N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide has a molecular weight of 316.35 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide is sourced from PubChem (CID 135800525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).