4-hexyl-1-(4-methylphenyl)triazole

C15H21N3 — CID 102278184

IUPAC4-hexyl-1-(4-methylphenyl)triazole
SMILESCCCCCCc1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C15H21N3/c1-3-4-5-6-7-14-12-18(17-16-14)15-10-8-13(2)9-11-15/h8-12H,3-7H2,1-2H3
InChIKeyRISNTWVVPCPOAW-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.70
Rot. Bonds6

About 4-hexyl-1-(4-methylphenyl)triazole

4-hexyl-1-(4-methylphenyl)triazole (PubChem CID 102278184) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-hexyl-1-(4-methylphenyl)triazole.

Molecular Properties

Compound Name4-hexyl-1-(4-methylphenyl)triazole
PubChem CID102278184
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-hexyl-1-(4-methylphenyl)triazole
SMILESCCCCCCc1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C15H21N3/c1-3-4-5-6-7-14-12-18(17-16-14)15-10-8-13(2)9-11-15/h8-12H,3-7H2,1-2H3
InChIKeyRISNTWVVPCPOAW-UHFFFAOYSA-N
XLogP3.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexyl-1-(4-methylphenyl)triazole?
The IUPAC name of 4-hexyl-1-(4-methylphenyl)triazole (CID 102278184) is 4-hexyl-1-(4-methylphenyl)triazole.
What is the SMILES notation for 4-hexyl-1-(4-methylphenyl)triazole?
The canonical SMILES for 4-hexyl-1-(4-methylphenyl)triazole is CCCCCCc1cn(-c2ccc(C)cc2)nn1.
What is the InChIKey of 4-hexyl-1-(4-methylphenyl)triazole?
The InChIKey is RISNTWVVPCPOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-4-5-6-7-14-12-18(17-16-14)15-10-8-13(2)9-11-15/h8-12H,3-7H2,1-2H3.
What are the key properties of 4-hexyl-1-(4-methylphenyl)triazole?
4-hexyl-1-(4-methylphenyl)triazole has a molecular weight of 243.35 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-(4-methylphenyl)triazole is sourced from PubChem (CID 102278184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).