4,5-dioctyl-2H-triazole

C18H35N3 — CID 57434747

IUPAC4,5-dioctyl-2H-triazole
SMILESCCCCCCCCc1n[nH]nc1CCCCCCCC
InChIInChI=1S/C18H35N3/c1-3-5-7-9-11-13-15-17-18(20-21-19-17)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,19,20,21)
InChIKeyYKFCGFDCJNZOJV-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.61
Rot. Bonds14

About 4,5-dioctyl-2H-triazole

4,5-dioctyl-2H-triazole (PubChem CID 57434747) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 4,5-dioctyl-2H-triazole.

Molecular Properties

Compound Name4,5-dioctyl-2H-triazole
PubChem CID57434747
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name4,5-dioctyl-2H-triazole
SMILESCCCCCCCCc1n[nH]nc1CCCCCCCC
InChIInChI=1S/C18H35N3/c1-3-5-7-9-11-13-15-17-18(20-21-19-17)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,19,20,21)
InChIKeyYKFCGFDCJNZOJV-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
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 4,5-dioctyl-2H-triazole?
The IUPAC name of 4,5-dioctyl-2H-triazole (CID 57434747) is 4,5-dioctyl-2H-triazole.
What is the SMILES notation for 4,5-dioctyl-2H-triazole?
The canonical SMILES for 4,5-dioctyl-2H-triazole is CCCCCCCCc1n[nH]nc1CCCCCCCC.
What is the InChIKey of 4,5-dioctyl-2H-triazole?
The InChIKey is YKFCGFDCJNZOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-3-5-7-9-11-13-15-17-18(20-21-19-17)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,19,20,21).
What are the key properties of 4,5-dioctyl-2H-triazole?
4,5-dioctyl-2H-triazole has a molecular weight of 293.50 g/mol, XLogP of 5.61, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioctyl-2H-triazole is sourced from PubChem (CID 57434747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).