4-pentyl-5-phenyl-2H-triazole

C13H17N3 — CID 91482838

IUPAC4-pentyl-5-phenyl-2H-triazole
SMILESCCCCCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C13H17N3/c1-2-3-5-10-12-13(15-16-14-12)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,14,15,16)
InChIKeyDGKZOCIARXFBMB-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.20
Rot. Bonds5

About 4-pentyl-5-phenyl-2H-triazole

4-pentyl-5-phenyl-2H-triazole (PubChem CID 91482838) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-pentyl-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-pentyl-5-phenyl-2H-triazole
PubChem CID91482838
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-pentyl-5-phenyl-2H-triazole
SMILESCCCCCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C13H17N3/c1-2-3-5-10-12-13(15-16-14-12)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,14,15,16)
InChIKeyDGKZOCIARXFBMB-UHFFFAOYSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-pentyl-5-phenyl-2H-triazole?
The IUPAC name of 4-pentyl-5-phenyl-2H-triazole (CID 91482838) is 4-pentyl-5-phenyl-2H-triazole.
What is the SMILES notation for 4-pentyl-5-phenyl-2H-triazole?
The canonical SMILES for 4-pentyl-5-phenyl-2H-triazole is CCCCCc1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-pentyl-5-phenyl-2H-triazole?
The InChIKey is DGKZOCIARXFBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-3-5-10-12-13(15-16-14-12)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,14,15,16).
What are the key properties of 4-pentyl-5-phenyl-2H-triazole?
4-pentyl-5-phenyl-2H-triazole has a molecular weight of 215.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-5-phenyl-2H-triazole is sourced from PubChem (CID 91482838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).