N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide

C17H22N4O — CID 126813929

IUPACN-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESC=C(C)CN(Cc1ccccc1)C(=O)CCCn1cncn1
InChIInChI=1S/C17H22N4O/c1-15(2)11-20(12-16-7-4-3-5-8-16)17(22)9-6-10-21-14-18-13-19-21/h3-5,7-8,13-14H,1,6,9-12H2,2H3
InChIKeyULWQISPCAYRRTC-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.66
Rot. Bonds8

About N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide

N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 126813929) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID126813929
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESC=C(C)CN(Cc1ccccc1)C(=O)CCCn1cncn1
InChIInChI=1S/C17H22N4O/c1-15(2)11-20(12-16-7-4-3-5-8-16)17(22)9-6-10-21-14-18-13-19-21/h3-5,7-8,13-14H,1,6,9-12H2,2H3
InChIKeyULWQISPCAYRRTC-UHFFFAOYSA-N
XLogP2.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 50955019
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
N-[(4-hydroxyphenyl)methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 54913567
N,N-dibenzyl-4-trimethylsilylbutanamide
CID 16744462
N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 118793681
N-(2,2-dimethyl-1-phenylpropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86829051
N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70747961
2-[2-methylpropyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 55148204
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
N-benzyl-5-chloro-N-ethylpentanamide
CID 28727812
N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 96533403

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide (CID 126813929) is N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide is C=C(C)CN(Cc1ccccc1)C(=O)CCCn1cncn1.
What is the InChIKey of N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is ULWQISPCAYRRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-15(2)11-20(12-16-7-4-3-5-8-16)17(22)9-6-10-21-14-18-13-19-21/h3-5,7-8,13-14H,1,6,9-12H2,2H3.
What are the key properties of N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide?
N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 298.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 126813929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).