N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide

C10H10N4OS — CID 596956

IUPACN-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C10H10N4OS/c1-16-8-4-2-3-7(5-8)13-10(15)9-11-6-12-14-9/h2-6H,1H3,(H,13,15)(H,11,12,14)
InChIKeyMHUIMBVONDGQKL-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.78
Rot. Bonds3

About N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide

N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 596956) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID596956
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC NameN-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C10H10N4OS/c1-16-8-4-2-3-7(5-8)13-10(15)9-11-6-12-14-9/h2-6H,1H3,(H,13,15)(H,11,12,14)
InChIKeyMHUIMBVONDGQKL-UHFFFAOYSA-N
XLogP1.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide (CID 596956) is N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide is CSc1cccc(NC(=O)c2ncn[nH]2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MHUIMBVONDGQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-16-8-4-2-3-7(5-8)13-10(15)9-11-6-12-14-9/h2-6H,1H3,(H,13,15)(H,11,12,14).
What are the key properties of N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide?
N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 234.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 596956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).