N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide

C17H22N4O — CID 142257534

IUPACN-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide
SMILESC=CCn1cnnc1CCCCC(=O)NCc1ccccc1
InChIInChI=1S/C17H22N4O/c1-2-12-21-14-19-20-16(21)10-6-7-11-17(22)18-13-15-8-4-3-5-9-15/h2-5,8-9,14H,1,6-7,10-13H2,(H,18,22)
InChIKeyIBBYDGWFEBFMMU-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.49
Rot. Bonds9

About N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide

N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide (PubChem CID 142257534) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide.

Molecular Properties

Compound NameN-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide
PubChem CID142257534
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide
SMILESC=CCn1cnnc1CCCCC(=O)NCc1ccccc1
InChIInChI=1S/C17H22N4O/c1-2-12-21-14-19-20-16(21)10-6-7-11-17(22)18-13-15-8-4-3-5-9-15/h2-5,8-9,14H,1,6-7,10-13H2,(H,18,22)
InChIKeyIBBYDGWFEBFMMU-UHFFFAOYSA-N
XLogP2.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide?
The IUPAC name of N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide (CID 142257534) is N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide.
What is the SMILES notation for N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide?
The canonical SMILES for N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide is C=CCn1cnnc1CCCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide?
The InChIKey is IBBYDGWFEBFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-12-21-14-19-20-16(21)10-6-7-11-17(22)18-13-15-8-4-3-5-9-15/h2-5,8-9,14H,1,6-7,10-13H2,(H,18,22).
What are the key properties of N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide?
N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide has a molecular weight of 298.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide is sourced from PubChem (CID 142257534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).