7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide

C16H23N5O — CID 119866354

IUPAC7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
SMILESNCCCCCCC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H23N5O/c17-10-4-2-1-3-5-16(22)19-11-14-6-8-15(9-7-14)21-13-18-12-20-21/h6-9,12-13H,1-5,10-11,17H2,(H,19,22)
InChIKeyOXAUYZATKIHZEK-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.79
Rot. Bonds9

About 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide

7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide (PubChem CID 119866354) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
PubChem CID119866354
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
SMILESNCCCCCCC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H23N5O/c17-10-4-2-1-3-5-16(22)19-11-14-6-8-15(9-7-14)21-13-18-12-20-21/h6-9,12-13H,1-5,10-11,17H2,(H,19,22)
InChIKeyOXAUYZATKIHZEK-UHFFFAOYSA-N
XLogP1.79
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide?
The IUPAC name of 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide (CID 119866354) is 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide.
What is the SMILES notation for 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide?
The canonical SMILES for 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide is NCCCCCCC(=O)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide?
The InChIKey is OXAUYZATKIHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c17-10-4-2-1-3-5-16(22)19-11-14-6-8-15(9-7-14)21-13-18-12-20-21/h6-9,12-13H,1-5,10-11,17H2,(H,19,22).
What are the key properties of 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide?
7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide has a molecular weight of 301.39 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide is sourced from PubChem (CID 119866354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).