N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide

C11H12N4OS — CID 572491

IUPACN-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide
SMILESCSc1n[nH]nc1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C11H12N4OS/c1-7-4-3-5-8(6-7)12-10(16)9-11(17-2)14-15-13-9/h3-6H,1-2H3,(H,12,16)(H,13,14,15)
InChIKeyDHPHQONTAVMIHU-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.09
Rot. Bonds3

About N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide

N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide (PubChem CID 572491) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide
PubChem CID572491
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide
SMILESCSc1n[nH]nc1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C11H12N4OS/c1-7-4-3-5-8(6-7)12-10(16)9-11(17-2)14-15-13-9/h3-6H,1-2H3,(H,12,16)(H,13,14,15)
InChIKeyDHPHQONTAVMIHU-UHFFFAOYSA-N
XLogP2.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-5-methylsulfanylthiadiazole-4-carboxamide
CID 542426
4-amino-5-methyl-N-(3-methylphenyl)-1H-pyrazole-3-carboxamide
CID 62083149
1-methyl-3-N,4-N-bis(3-methylphenyl)pyrazole-3,4-dicarboxamide
CID 29097602
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
N-(3-methylphenyl)acetamide
CID 10843
5-bromo-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 1499074
2,6-dihydroxy-N-(3-methylphenyl)benzamide
CID 103748871
N-(3-methylphenyl)pyridazine-3-carboxamide
CID 23633019
N-(3-methylphenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 84577240
6-N-(3-methylphenyl)-2-N-phenylpyridine-2,6-dicarboxamide
CID 109099953
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
N-(3-methylphenyl)-3-oxo-4H-quinoxaline-2-carboxamide
CID 53016080

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide?
The IUPAC name of N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide (CID 572491) is N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide is CSc1n[nH]nc1C(=O)Nc1cccc(C)c1.
What is the InChIKey of N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide?
The InChIKey is DHPHQONTAVMIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7-4-3-5-8(6-7)12-10(16)9-11(17-2)14-15-13-9/h3-6H,1-2H3,(H,12,16)(H,13,14,15).
What are the key properties of N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide?
N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide has a molecular weight of 248.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-methylsulfanyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 572491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).