4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole

C15H25N5 — CID 51354581

IUPAC4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole
SMILESCCCCCCCc1cn(CCCc2cnc[nH]2)nn1
InChIInChI=1S/C15H25N5/c1-2-3-4-5-6-8-15-12-20(19-18-15)10-7-9-14-11-16-13-17-14/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeySNEWMZUDBQVWAO-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.15
Rot. Bonds10

About 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole

4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole (PubChem CID 51354581) has the molecular formula C15H25N5 and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole.

Molecular Properties

Compound Name4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole
PubChem CID51354581
Molecular FormulaC15H25N5
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC Name4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole
SMILESCCCCCCCc1cn(CCCc2cnc[nH]2)nn1
InChIInChI=1S/C15H25N5/c1-2-3-4-5-6-8-15-12-20(19-18-15)10-7-9-14-11-16-13-17-14/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeySNEWMZUDBQVWAO-UHFFFAOYSA-N
XLogP3.15
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole?
The IUPAC name of 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole (CID 51354581) is 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole.
What is the SMILES notation for 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole?
The canonical SMILES for 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole is CCCCCCCc1cn(CCCc2cnc[nH]2)nn1.
What is the InChIKey of 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole?
The InChIKey is SNEWMZUDBQVWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c1-2-3-4-5-6-8-15-12-20(19-18-15)10-7-9-14-11-16-13-17-14/h11-13H,2-10H2,1H3,(H,16,17).
What are the key properties of 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole?
4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole has a molecular weight of 275.40 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-[3-(1H-imidazol-5-yl)propyl]triazole is sourced from PubChem (CID 51354581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).