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

C18H35N3 — CID 134339616

IUPAC5-(2-heptylnonyl)-1H-1,2,4-triazole
SMILESCCCCCCCC(CCCCCCC)Cc1ncn[nH]1
InChIInChI=1S/C18H35N3/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)15-18-19-16-20-21-18/h16-17H,3-15H2,1-2H3,(H,19,20,21)
InChIKeyUAIIVMVEMLYOIL-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.68
Rot. Bonds14

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

5-(2-heptylnonyl)-1H-1,2,4-triazole (PubChem CID 134339616) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 5-(2-heptylnonyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-heptylnonyl)-1H-1,2,4-triazole
PubChem CID134339616
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name5-(2-heptylnonyl)-1H-1,2,4-triazole
SMILESCCCCCCCC(CCCCCCC)Cc1ncn[nH]1
InChIInChI=1S/C18H35N3/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)15-18-19-16-20-21-18/h16-17H,3-15H2,1-2H3,(H,19,20,21)
InChIKeyUAIIVMVEMLYOIL-UHFFFAOYSA-N
XLogP5.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.68
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-heptylnonyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-heptylnonyl)-1H-1,2,4-triazole (CID 134339616) is 5-(2-heptylnonyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-heptylnonyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-heptylnonyl)-1H-1,2,4-triazole is CCCCCCCC(CCCCCCC)Cc1ncn[nH]1.
What is the InChIKey of 5-(2-heptylnonyl)-1H-1,2,4-triazole?
The InChIKey is UAIIVMVEMLYOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)15-18-19-16-20-21-18/h16-17H,3-15H2,1-2H3,(H,19,20,21).
What are the key properties of 5-(2-heptylnonyl)-1H-1,2,4-triazole?
5-(2-heptylnonyl)-1H-1,2,4-triazole has a molecular weight of 293.50 g/mol, XLogP of 5.68, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-heptylnonyl)-1H-1,2,4-triazole is sourced from PubChem (CID 134339616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).