4-heptyl-1-octyltriazole

C17H33N3 — CID 146568784

IUPAC4-heptyl-1-octyltriazole
SMILESCCCCCCCCn1cc(CCCCCCC)nn1
InChIInChI=1S/C17H33N3/c1-3-5-7-9-11-13-15-20-16-17(18-19-20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeyAFJFOVOCACBICM-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.15
Rot. Bonds13

About 4-heptyl-1-octyltriazole

4-heptyl-1-octyltriazole (PubChem CID 146568784) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 4-heptyl-1-octyltriazole.

Molecular Properties

Compound Name4-heptyl-1-octyltriazole
PubChem CID146568784
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name4-heptyl-1-octyltriazole
SMILESCCCCCCCCn1cc(CCCCCCC)nn1
InChIInChI=1S/C17H33N3/c1-3-5-7-9-11-13-15-20-16-17(18-19-20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeyAFJFOVOCACBICM-UHFFFAOYSA-N
XLogP5.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.15
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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Related Compounds

1,4-dioctyltriazole
CID 22628762
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
2-(4-heptyltriazol-1-yl)ethanethiol
CID 130281012
1-hex-5-enyl-4-undecyltriazole
CID 170718913
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794
1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
CID 155620964

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1-octyltriazole?
The IUPAC name of 4-heptyl-1-octyltriazole (CID 146568784) is 4-heptyl-1-octyltriazole.
What is the SMILES notation for 4-heptyl-1-octyltriazole?
The canonical SMILES for 4-heptyl-1-octyltriazole is CCCCCCCCn1cc(CCCCCCC)nn1.
What is the InChIKey of 4-heptyl-1-octyltriazole?
The InChIKey is AFJFOVOCACBICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-3-5-7-9-11-13-15-20-16-17(18-19-20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3.
What are the key properties of 4-heptyl-1-octyltriazole?
4-heptyl-1-octyltriazole has a molecular weight of 279.47 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-octyltriazole is sourced from PubChem (CID 146568784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).