3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide

C15H21N5O — CID 104502614

IUPAC3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCC(CC(=O)NCCc1nncn1C)c1ccc(N)cc1
InChIInChI=1S/C15H21N5O/c1-11(12-3-5-13(16)6-4-12)9-15(21)17-8-7-14-19-18-10-20(14)2/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,21)
InChIKeyHJNUDDONCPMNEN-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.25
Rot. Bonds6

About 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide

3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (PubChem CID 104502614) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
PubChem CID104502614
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCC(CC(=O)NCCc1nncn1C)c1ccc(N)cc1
InChIInChI=1S/C15H21N5O/c1-11(12-3-5-13(16)6-4-12)9-15(21)17-8-7-14-19-18-10-20(14)2/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,21)
InChIKeyHJNUDDONCPMNEN-UHFFFAOYSA-N
XLogP1.25
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 90666578
CID 90666578
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide
CID 121345913
N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentanecarboxamide
CID 40148143
N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxamide
CID 45883299
N-[[5-cyclopropyl-2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]acetamide
CID 155528756
N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)-5-methylphenyl]methyl]acetamide
CID 155568129
N-[3-(4-Methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-2,2-diphenyl-acetamide
CID 597619
3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(4-methylphenyl)butanamide
CID 16004457
N-[4-[2-[3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 91924109
N-[4-(2-Oxo-2-{3-[(4-phenyl-4H-1,2,4-triazol-3-YL)methyl]piperidin-1-YL}ethyl)phenyl]acetamide
CID 124053367
4-Phenyl-1-{3-[(4-phenyl-4H-1,2,4-triazol-3-YL)methyl]pyrrolidin-1-YL}butan-1-one
CID 124071953

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The IUPAC name of 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (CID 104502614) is 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is CC(CC(=O)NCCc1nncn1C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The InChIKey is HJNUDDONCPMNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-11(12-3-5-13(16)6-4-12)9-15(21)17-8-7-14-19-18-10-20(14)2/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,21).
What are the key properties of 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide has a molecular weight of 287.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is sourced from PubChem (CID 104502614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).