5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole

C20H37N3 — CID 67896261

IUPAC5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole
SMILESCCCCCCCC/C=C\CCCCCCCCc1ncn[nH]1
InChIInChI=1S/C20H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-22-23-20/h9-10,19H,2-8,11-18H2,1H3,(H,21,22,23)/b10-9-
InChIKeyBETDTGMRGBXZCQ-KTKRTIGZSA-N
MW319.54 g/mol
LogP6.38
Rot. Bonds16

About 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole

5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole (PubChem CID 67896261) has the molecular formula C20H37N3 and a molecular weight of 319.54 g/mol. Its IUPAC name is 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole
PubChem CID67896261
Molecular FormulaC20H37N3
Molecular Weight319.54 g/mol
Exact Mass319.30
IUPAC Name5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole
SMILESCCCCCCCC/C=C\CCCCCCCCc1ncn[nH]1
InChIInChI=1S/C20H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-22-23-20/h9-10,19H,2-8,11-18H2,1H3,(H,21,22,23)/b10-9-
InChIKeyBETDTGMRGBXZCQ-KTKRTIGZSA-N
XLogP6.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole (CID 67896261) is 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole is CCCCCCCC/C=C\CCCCCCCCc1ncn[nH]1.
What is the InChIKey of 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole?
The InChIKey is BETDTGMRGBXZCQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-22-23-20/h9-10,19H,2-8,11-18H2,1H3,(H,21,22,23)/b10-9-.
What are the key properties of 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole?
5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole has a molecular weight of 319.54 g/mol, XLogP of 6.38, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole is sourced from PubChem (CID 67896261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).