4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide

C17H16N4O3S — CID 37121988

IUPAC4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-25(23,24)10-13-2-4-14(5-3-13)17(22)20-15-6-8-16(9-7-15)21-12-18-11-19-21/h2-9,11-12H,10H2,1H3,(H,20,22)
InChIKeyIEWMGFWVHKJTMZ-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.06
Rot. Bonds5

About 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide

4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide (PubChem CID 37121988) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
PubChem CID37121988
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-25(23,24)10-13-2-4-14(5-3-13)17(22)20-15-6-8-16(9-7-15)21-12-18-11-19-21/h2-9,11-12H,10H2,1H3,(H,20,22)
InChIKeyIEWMGFWVHKJTMZ-UHFFFAOYSA-N
XLogP2.06
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471187
N-[4-(1,3-thiazol-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 27702237
3-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 60927071
4-(4-ethylphenyl)-4-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 37122275
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
N-[4-(tetrazol-1-yl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 43038170
4-(tetrazol-1-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 31957653
N-[4-(1,2,4-triazol-1-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 37120372
N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 22108068
3,5-dichloro-4-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 37121357
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide (CID 37121988) is 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The InChIKey is IEWMGFWVHKJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-25(23,24)10-13-2-4-14(5-3-13)17(22)20-15-6-8-16(9-7-15)21-12-18-11-19-21/h2-9,11-12H,10H2,1H3,(H,20,22).
What are the key properties of 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide has a molecular weight of 356.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 37121988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).