N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide

C18H24N4O5S — CID 45256135

IUPACN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide
SMILESCOc1ccc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C18H24N4O5S/c1-18(2,28(24,25)14-8-10-27-11-9-14)16(23)20-17-19-15(21-22-17)12-4-6-13(26-3)7-5-12/h4-7,14H,8-11H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyJXZKCVGVXYCLNY-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.79
Rot. Bonds6

About N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide

N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide (PubChem CID 45256135) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide
PubChem CID45256135
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC NameN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide
SMILESCOc1ccc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C18H24N4O5S/c1-18(2,28(24,25)14-8-10-27-11-9-14)16(23)20-17-19-15(21-22-17)12-4-6-13(26-3)7-5-12/h4-7,14H,8-11H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyJXZKCVGVXYCLNY-UHFFFAOYSA-N
XLogP1.79
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide;molecular hydrogen
CID 143965057
2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide
CID 58561999
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide
CID 90689836
N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethylpropanamide
CID 58561988
(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9246428
2-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)propanamide
CID 59634204
methyl 2-methyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]amino]-1,2-oxazol-3-yl]propanoate
CID 56603323
N-[5-[4-(3-acetamido-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 44615693
2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 163653772
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(cyclobutylmethylsulfonyl)-2-methylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(cyclopropylmethylsulfonyl)-2-methylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-(3-methylbutylsulfonyl)propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-(oxan-4-ylsulfonyl)propanamide;N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyclopentylsulfonyl-2-methylpropanamide;2-cyclopentylsulfonyl-2-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)propanamide
CID 173123498
3-amino-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
CID 119694330
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 110206631

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide (CID 45256135) is N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide is COc1ccc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n[nH]2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide?
The InChIKey is JXZKCVGVXYCLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-18(2,28(24,25)14-8-10-27-11-9-14)16(23)20-17-19-15(21-22-17)12-4-6-13(26-3)7-5-12/h4-7,14H,8-11H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide?
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide has a molecular weight of 408.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide is sourced from PubChem (CID 45256135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).