N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide

C13H16N4O3S — CID 126841142

IUPACN-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide
SMILESCc1nc(NC(=O)CCS(C)(=O)=O)nn1-c1ccccc1
InChIInChI=1S/C13H16N4O3S/c1-10-14-13(15-12(18)8-9-21(2,19)20)16-17(10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16,18)
InChIKeyRZJHZMRFFTZBAI-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.95
Rot. Bonds5

About N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide

N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide (PubChem CID 126841142) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide
PubChem CID126841142
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide
SMILESCc1nc(NC(=O)CCS(C)(=O)=O)nn1-c1ccccc1
InChIInChI=1S/C13H16N4O3S/c1-10-14-13(15-12(18)8-9-21(2,19)20)16-17(10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16,18)
InChIKeyRZJHZMRFFTZBAI-UHFFFAOYSA-N
XLogP0.95
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 127504646
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CID 16575175
2-(2-methylsulfonylethylamino)-N-phenylacetamide
CID 54935124
N-(2-chlorophenyl)-3-methylsulfonylpropanamide
CID 47160250
1-(1-ethyl-2-oxopiperidin-3-yl)-3-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)urea
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ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate
CID 91697477
2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 155959490
3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one
CID 114983932
1-cyclopropyl-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155959489
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[2-hydroxyethyl(methyl)amino]propanamide
CID 110935836
N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide
CID 154765756
N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-methylsulfonylpropanamide
CID 59580935

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide?
The IUPAC name of N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide (CID 126841142) is N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide.
What is the SMILES notation for N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide?
The canonical SMILES for N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide is Cc1nc(NC(=O)CCS(C)(=O)=O)nn1-c1ccccc1.
What is the InChIKey of N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide?
The InChIKey is RZJHZMRFFTZBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-10-14-13(15-12(18)8-9-21(2,19)20)16-17(10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16,18).
What are the key properties of N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide?
N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide has a molecular weight of 308.36 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropanamide is sourced from PubChem (CID 126841142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).