5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine

C20H38N4 — CID 44603845

IUPAC5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCC/C=C\CCCCCCCCc1nc(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)/b10-9-
InChIKeyXEEGILUNJJYJTL-KTKRTIGZSA-N
MW334.55 g/mol
LogP5.97
Rot. Bonds16

About 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine

5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine (PubChem CID 44603845) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine
PubChem CID44603845
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Name5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCC/C=C\CCCCCCCCc1nc(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)/b10-9-
InChIKeyXEEGILUNJJYJTL-KTKRTIGZSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine (CID 44603845) is 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine is CCCCCCCC/C=C\CCCCCCCCc1nc(N)n[nH]1.
What is the InChIKey of 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is XEEGILUNJJYJTL-KTKRTIGZSA-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)/b10-9-.
What are the key properties of 5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine?
5-[(Z)-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-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 44603845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).