3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide

C11H13N5OS — CID 1489727

IUPAC3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide
SMILESCSc1nnc(N)n1C(=O)Nc1ccccc1C
InChIInChI=1S/C11H13N5OS/c1-7-5-3-4-6-8(7)13-10(17)16-9(12)14-15-11(16)18-2/h3-6H,1-2H3,(H2,12,14)(H,13,17)
InChIKeyHTKGWPDQGROPQJ-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.97
Rot. Bonds2

About 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide

3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide (PubChem CID 1489727) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide
PubChem CID1489727
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide
SMILESCSc1nnc(N)n1C(=O)Nc1ccccc1C
InChIInChI=1S/C11H13N5OS/c1-7-5-3-4-6-8(7)13-10(17)16-9(12)14-15-11(16)18-2/h3-6H,1-2H3,(H2,12,14)(H,13,17)
InChIKeyHTKGWPDQGROPQJ-UHFFFAOYSA-N
XLogP1.97
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757243
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 9467462
1-(4-Acetyl-5-tridecylsulfanyl-4H-[1,2,4]triazol-3-yl)-3-(2,6-diisopropyl-phenyl)-urea
CID 10626346
3-amino-N-(4-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole-4-carboxamide
CID 1489723
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2439139
3-amino-N-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole-4-carboxamide
CID 1489726
1-(3-Methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 3765917
N-(4-Butylphenyl)-2-({5-methyl-7-oxo-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436955
1,2,4-Triazole, 3-methylthio-4-phenyl-5-phenylamino-
CID 555866
1-(2-Ethylphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
CID 6489498
2-((7-oxo-5-propyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-(m-tolyl)acetamide
CID 135437003
2-((7-oxo-5-propyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 135732079

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide?
The IUPAC name of 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide (CID 1489727) is 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide?
The canonical SMILES for 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide is CSc1nnc(N)n1C(=O)Nc1ccccc1C.
What is the InChIKey of 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide?
The InChIKey is HTKGWPDQGROPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-7-5-3-4-6-8(7)13-10(17)16-9(12)14-15-11(16)18-2/h3-6H,1-2H3,(H2,12,14)(H,13,17).
What are the key properties of 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide?
3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide has a molecular weight of 263.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-4-carboxamide is sourced from PubChem (CID 1489727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).