1-hexadecyl-4-phenyltriazole

C24H39N3 — CID 90643456

IUPAC1-hexadecyl-4-phenyltriazole
SMILESCCCCCCCCCCCCCCCCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C24H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-22-24(25-26-27)23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21H2,1H3
InChIKeyRSGZFHMFMNMJRS-UHFFFAOYSA-N
MW369.60 g/mol
LogP7.43
Rot. Bonds16

About 1-hexadecyl-4-phenyltriazole

1-hexadecyl-4-phenyltriazole (PubChem CID 90643456) has the molecular formula C24H39N3 and a molecular weight of 369.60 g/mol. Its IUPAC name is 1-hexadecyl-4-phenyltriazole.

Molecular Properties

Compound Name1-hexadecyl-4-phenyltriazole
PubChem CID90643456
Molecular FormulaC24H39N3
Molecular Weight369.60 g/mol
Exact Mass369.31
IUPAC Name1-hexadecyl-4-phenyltriazole
SMILESCCCCCCCCCCCCCCCCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C24H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-22-24(25-26-27)23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21H2,1H3
InChIKeyRSGZFHMFMNMJRS-UHFFFAOYSA-N
XLogP7.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.60
LogP ≤ 57.43
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 1-hexadecyl-4-phenyltriazole?
The IUPAC name of 1-hexadecyl-4-phenyltriazole (CID 90643456) is 1-hexadecyl-4-phenyltriazole.
What is the SMILES notation for 1-hexadecyl-4-phenyltriazole?
The canonical SMILES for 1-hexadecyl-4-phenyltriazole is CCCCCCCCCCCCCCCCn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-hexadecyl-4-phenyltriazole?
The InChIKey is RSGZFHMFMNMJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-22-24(25-26-27)23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21H2,1H3.
What are the key properties of 1-hexadecyl-4-phenyltriazole?
1-hexadecyl-4-phenyltriazole has a molecular weight of 369.60 g/mol, XLogP of 7.43, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-phenyltriazole is sourced from PubChem (CID 90643456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).