N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

C13H16N4O3S — CID 64511771

IUPACN-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cccc(S(C)(=O)=O)c2)n[nH]1
InChIInChI=1S/C13H16N4O3S/c1-9-14-12(16-15-9)8-17(2)13(18)10-5-4-6-11(7-10)21(3,19)20/h4-7H,8H2,1-3H3,(H,14,15,16)
InChIKeyZHHIAXLJHIPYQI-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.79
Rot. Bonds4

About N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 64511771) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID64511771
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cccc(S(C)(=O)=O)c2)n[nH]1
InChIInChI=1S/C13H16N4O3S/c1-9-14-12(16-15-9)8-17(2)13(18)10-5-4-6-11(7-10)21(3,19)20/h4-7H,8H2,1-3H3,(H,14,15,16)
InChIKeyZHHIAXLJHIPYQI-UHFFFAOYSA-N
XLogP0.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dimethylsulfamoyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 2381572
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylsulfonylbenzamide
CID 25467168
(3-methylsulfonylphenyl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53601650
(4-methylsulfonylphenyl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53617693
5-(aminosulfonyl)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-fluorobenzamide
CID 72928625
1-{[4-(methylsulfonyl)phenyl]acetyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
CID 90650979
3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 77095314
2-methylsulfanyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 77097095
N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide
CID 67129848
N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide
CID 67129868
N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-3,4-difluorobenzamide
CID 67129877
3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide
CID 166817392

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 64511771) is N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nc(CN(C)C(=O)c2cccc(S(C)(=O)=O)c2)n[nH]1.
What is the InChIKey of N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is ZHHIAXLJHIPYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-9-14-12(16-15-9)8-17(2)13(18)10-5-4-6-11(7-10)21(3,19)20/h4-7H,8H2,1-3H3,(H,14,15,16).
What are the key properties of N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 308.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 64511771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).