1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide

C11H12N4O3S — CID 110461981

IUPAC1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(S(C)(=O)=O)c2)nn1
InChIInChI=1S/C11H12N4O3S/c1-15-7-10(13-14-15)11(16)12-8-4-3-5-9(6-8)19(2,17)18/h3-7H,1-2H3,(H,12,16)
InChIKeyVBEUNFRVDPAMTL-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.47
Rot. Bonds3

About 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide

1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide (PubChem CID 110461981) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide
PubChem CID110461981
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(S(C)(=O)=O)c2)nn1
InChIInChI=1S/C11H12N4O3S/c1-15-7-10(13-14-15)11(16)12-8-4-3-5-9(6-8)19(2,17)18/h3-7H,1-2H3,(H,12,16)
InChIKeyVBEUNFRVDPAMTL-UHFFFAOYSA-N
XLogP0.47
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide
CID 110461980
N-(3-methylsulfonylphenyl)-2H-triazole-4-carboxamide
CID 47338227
5-amino-N-(3-methylsulfonylphenyl)pyridine-2-carboxamide
CID 81317410
5-chloro-N-(3-methylsulfonylphenyl)pyrazine-2-carboxamide
CID 103803477
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
N-(4-tert-butylphenyl)-1-methyltriazole-4-carboxamide
CID 110439460
6-chloro-N-(3-methylsulfonylphenyl)pyridine-3-carboxamide
CID 9071047
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178
N-(3-methylsulfonylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 55415574
N-(3-methylsulfonylphenyl)-1H-imidazole-2-carboxamide
CID 110466603
3,5-dichloro-N-[4-[(3-methylsulfonylphenyl)carbamoyl]phenyl]benzamide
CID 55637881
1-methyl-N-(3-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 33159734

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide (CID 110461981) is 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide is Cn1cc(C(=O)Nc2cccc(S(C)(=O)=O)c2)nn1.
What is the InChIKey of 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide?
The InChIKey is VBEUNFRVDPAMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-15-7-10(13-14-15)11(16)12-8-4-3-5-9(6-8)19(2,17)18/h3-7H,1-2H3,(H,12,16).
What are the key properties of 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide?
1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide has a molecular weight of 280.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 110461981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).