2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide

C21H22N4O — CID 146103606

IUPAC2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide
SMILESCc1cccc(-c2ccc(CNC(=O)Cc3nc(C4CC4)n[nH]3)cc2)c1
InChIInChI=1S/C21H22N4O/c1-14-3-2-4-18(11-14)16-7-5-15(6-8-16)13-22-20(26)12-19-23-21(25-24-19)17-9-10-17/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyUNLKBDJSXLHZJL-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.52
Rot. Bonds6

About 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide

2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide (PubChem CID 146103606) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide
PubChem CID146103606
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide
SMILESCc1cccc(-c2ccc(CNC(=O)Cc3nc(C4CC4)n[nH]3)cc2)c1
InChIInChI=1S/C21H22N4O/c1-14-3-2-4-18(11-14)16-7-5-15(6-8-16)13-22-20(26)12-19-23-21(25-24-19)17-9-10-17/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyUNLKBDJSXLHZJL-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide (CID 146103606) is 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide is Cc1cccc(-c2ccc(CNC(=O)Cc3nc(C4CC4)n[nH]3)cc2)c1.
What is the InChIKey of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide?
The InChIKey is UNLKBDJSXLHZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-3-2-4-18(11-14)16-7-5-15(6-8-16)13-22-20(26)12-19-23-21(25-24-19)17-9-10-17/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide?
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide has a molecular weight of 346.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide is sourced from PubChem (CID 146103606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).