N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide

C15H20N4O — CID 47138932

IUPACN-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESCCC(CNC(=O)CCn1cncn1)c1ccccc1
InChIInChI=1S/C15H20N4O/c1-2-13(14-6-4-3-5-7-14)10-17-15(20)8-9-19-12-16-11-18-19/h3-7,11-13H,2,8-10H2,1H3,(H,17,20)
InChIKeyJVMMZNUSHXMQKX-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.98
Rot. Bonds7

About N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide

N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 47138932) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID47138932
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESCCC(CNC(=O)CCn1cncn1)c1ccccc1
InChIInChI=1S/C15H20N4O/c1-2-13(14-6-4-3-5-7-14)10-17-15(20)8-9-19-12-16-11-18-19/h3-7,11-13H,2,8-10H2,1H3,(H,17,20)
InChIKeyJVMMZNUSHXMQKX-UHFFFAOYSA-N
XLogP1.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-phenylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63120307
N-(3-amino-3-phenylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 80506321
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 111120044
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454
N-(2-aminopropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63733343
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid
CID 65218713
3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
N-[(2S)-2-(2,6-dichlorophenyl)propyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 95296206
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 91775636
3-(1-methyltetrazol-5-yl)sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
CID 94645213
N-(4-hydroxy-2-methylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 66108992
2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43469556

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide (CID 47138932) is N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide is CCC(CNC(=O)CCn1cncn1)c1ccccc1.
What is the InChIKey of N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is JVMMZNUSHXMQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-2-13(14-6-4-3-5-7-14)10-17-15(20)8-9-19-12-16-11-18-19/h3-7,11-13H,2,8-10H2,1H3,(H,17,20).
What are the key properties of N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide?
N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 272.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 47138932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).