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

C18H24N4O4S — CID 58561999

IUPAC2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide
SMILESCc1ccc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C18H24N4O4S/c1-12-4-6-13(7-5-12)15-19-17(22-21-15)20-16(23)18(2,3)27(24,25)14-8-10-26-11-9-14/h4-7,14H,8-11H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyRCUUSWDJECRAAO-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.09
Rot. Bonds5

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

2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide (PubChem CID 58561999) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide
PubChem CID58561999
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide
SMILESCc1ccc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C18H24N4O4S/c1-12-4-6-13(7-5-12)15-19-17(22-21-15)20-16(23)18(2,3)27(24,25)14-8-10-26-11-9-14/h4-7,14H,8-11H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyRCUUSWDJECRAAO-UHFFFAOYSA-N
XLogP2.09
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The IUPAC name of 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide (CID 58561999) is 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide.
What is the SMILES notation for 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The canonical SMILES for 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide is Cc1ccc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n[nH]2)cc1.
What is the InChIKey of 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The InChIKey is RCUUSWDJECRAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-12-4-6-13(7-5-12)15-19-17(22-21-15)20-16(23)18(2,3)27(24,25)14-8-10-26-11-9-14/h4-7,14H,8-11H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide?
2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide has a molecular weight of 392.48 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide is sourced from PubChem (CID 58561999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).