5-(2-hexylnonyl)-1H-1,2,4-triazole

C17H33N3 — CID 134339587

IUPAC5-(2-hexylnonyl)-1H-1,2,4-triazole
SMILESCCCCCCCC(CCCCCC)Cc1ncn[nH]1
InChIInChI=1S/C17H33N3/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)14-17-18-15-19-20-17/h15-16H,3-14H2,1-2H3,(H,18,19,20)
InChIKeyIBOHTJZNNLDEOM-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.29
Rot. Bonds13

About 5-(2-hexylnonyl)-1H-1,2,4-triazole

5-(2-hexylnonyl)-1H-1,2,4-triazole (PubChem CID 134339587) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 5-(2-hexylnonyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-hexylnonyl)-1H-1,2,4-triazole
PubChem CID134339587
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name5-(2-hexylnonyl)-1H-1,2,4-triazole
SMILESCCCCCCCC(CCCCCC)Cc1ncn[nH]1
InChIInChI=1S/C17H33N3/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)14-17-18-15-19-20-17/h15-16H,3-14H2,1-2H3,(H,18,19,20)
InChIKeyIBOHTJZNNLDEOM-UHFFFAOYSA-N
XLogP5.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.29
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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Related Compounds

3-Heptadecyl-1H-1,2,4-triazole
CID 558137
1-(2-Fluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
CID 126500103
5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole
CID 157021514
5-tridecan-6-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 169625275
5-Hexyl-1H-1,2,4-triazole
CID 558136
5-(7-methyloctyl)-1H-1,2,4-triazol-3-amine
CID 12011791
3-(2-Methylpropyl)-1H-1,2,4-triazole
CID 18917243
5-heptyl-1H-1,2,4-triazole
CID 18934424
5-cyclooctyl-1H-1,2,4-triazole
CID 19067894
5-cyclohexyl-1H-1,2,4-triazole
CID 19067940
5-cycloheptyl-1H-1,2,4-triazole
CID 19067946
3-Cyclopentyl-1H-1,2,4-triazole
CID 19068003

Frequently Asked Questions

What is the IUPAC name of 5-(2-hexylnonyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-hexylnonyl)-1H-1,2,4-triazole (CID 134339587) is 5-(2-hexylnonyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-hexylnonyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-hexylnonyl)-1H-1,2,4-triazole is CCCCCCCC(CCCCCC)Cc1ncn[nH]1.
What is the InChIKey of 5-(2-hexylnonyl)-1H-1,2,4-triazole?
The InChIKey is IBOHTJZNNLDEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)14-17-18-15-19-20-17/h15-16H,3-14H2,1-2H3,(H,18,19,20).
What are the key properties of 5-(2-hexylnonyl)-1H-1,2,4-triazole?
5-(2-hexylnonyl)-1H-1,2,4-triazole has a molecular weight of 279.47 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hexylnonyl)-1H-1,2,4-triazole is sourced from PubChem (CID 134339587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).