5-octadec-9-enyl-1H-1,2,4-triazol-3-amine

C20H38N4 — CID 54464947

IUPAC5-octadec-9-enyl-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCCC=CCCCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)24-23-19/h9-10H,2-8,11-18H2,1H3,(H3,21,22,23,24)
InChIKeyXEEGILUNJJYJTL-UHFFFAOYSA-N
MW334.55 g/mol
LogP5.97
Rot. Bonds16

About 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine

5-octadec-9-enyl-1H-1,2,4-triazol-3-amine (PubChem CID 54464947) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-octadec-9-enyl-1H-1,2,4-triazol-3-amine
PubChem CID54464947
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Name5-octadec-9-enyl-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCCC=CCCCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)24-23-19/h9-10H,2-8,11-18H2,1H3,(H3,21,22,23,24)
InChIKeyXEEGILUNJJYJTL-UHFFFAOYSA-N
XLogP5.97
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Heptadec-8-enyl)-1h-1,2,4-triazol-3-amine
CID 72739062
5-Pentadecyl-1H-[1,2,4]triazol-3-ylamine
CID 6421777
5-(Heptadec-8,11-dienyl)-1h-1,2,4-triazol-3-amine
CID 168268284
5-(cyclohex-1-en-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole
CID 50949396
5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
CID 14767756
5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
CID 14767757
5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine
CID 44603845
5-octadec-9-enyl-1H-1,2,4-triazole
CID 53678264
4-(3-pentyl-1H-1,2,4-triazol-5-yl)but-2-enenitrile
CID 67753984
5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole
CID 67896261
5-tetradecyl-1H-1,2,4-triazol-3-amine
CID 70257322
5-hexadecyl-1H-1,2,4-triazol-3-amine
CID 70261193

Frequently Asked Questions

What is the IUPAC name of 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine (CID 54464947) is 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine is CCCCCCCCC=CCCCCCCCCc1nc(N)n[nH]1.
What is the InChIKey of 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine?
The InChIKey is XEEGILUNJJYJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)24-23-19/h9-10H,2-8,11-18H2,1H3,(H3,21,22,23,24).
What are the key properties of 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine?
5-octadec-9-enyl-1H-1,2,4-triazol-3-amine has a molecular weight of 334.55 g/mol, XLogP of 5.97, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadec-9-enyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 54464947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).