1-hexadecyl-1,2,4-triazole

C18H35N3 — CID 4118666

IUPAC1-hexadecyl-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCn1cncn1
InChIInChI=1S/C18H35N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18-19-17-20-21/h17-18H,2-16H2,1H3
InChIKeyBONYROGCHPWFRU-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.76
Rot. Bonds15

About 1-hexadecyl-1,2,4-triazole

1-hexadecyl-1,2,4-triazole (PubChem CID 4118666) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-hexadecyl-1,2,4-triazole.

Molecular Properties

Compound Name1-hexadecyl-1,2,4-triazole
PubChem CID4118666
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name1-hexadecyl-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCn1cncn1
InChIInChI=1S/C18H35N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18-19-17-20-21/h17-18H,2-16H2,1H3
InChIKeyBONYROGCHPWFRU-UHFFFAOYSA-N
XLogP5.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.76
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-1,2,4-triazole?
The IUPAC name of 1-hexadecyl-1,2,4-triazole (CID 4118666) is 1-hexadecyl-1,2,4-triazole.
What is the SMILES notation for 1-hexadecyl-1,2,4-triazole?
The canonical SMILES for 1-hexadecyl-1,2,4-triazole is CCCCCCCCCCCCCCCCn1cncn1.
What is the InChIKey of 1-hexadecyl-1,2,4-triazole?
The InChIKey is BONYROGCHPWFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18-19-17-20-21/h17-18H,2-16H2,1H3.
What are the key properties of 1-hexadecyl-1,2,4-triazole?
1-hexadecyl-1,2,4-triazole has a molecular weight of 293.50 g/mol, XLogP of 5.76, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1,2,4-triazole is sourced from PubChem (CID 4118666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).