1-(1H-1,2,4-triazol-5-yl)octadecan-1-one

C20H37N3O — CID 630609

IUPAC1-(1H-1,2,4-triazol-5-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ncn[nH]1
InChIInChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)20-21-18-22-23-20/h18H,2-17H2,1H3,(H,21,22,23)
InChIKeyFITYJNXNRRTXKT-UHFFFAOYSA-N
MW335.54 g/mol
LogP6.25
Rot. Bonds17

About 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one

1-(1H-1,2,4-triazol-5-yl)octadecan-1-one (PubChem CID 630609) has the molecular formula C20H37N3O and a molecular weight of 335.54 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)octadecan-1-one
PubChem CID630609
Molecular FormulaC20H37N3O
Molecular Weight335.54 g/mol
Exact Mass335.29
IUPAC Name1-(1H-1,2,4-triazol-5-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ncn[nH]1
InChIInChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)20-21-18-22-23-20/h18H,2-17H2,1H3,(H,21,22,23)
InChIKeyFITYJNXNRRTXKT-UHFFFAOYSA-N
XLogP6.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one (CID 630609) is 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one?
The InChIKey is FITYJNXNRRTXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)20-21-18-22-23-20/h18H,2-17H2,1H3,(H,21,22,23).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one?
1-(1H-1,2,4-triazol-5-yl)octadecan-1-one has a molecular weight of 335.54 g/mol, XLogP of 6.25, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)octadecan-1-one is sourced from PubChem (CID 630609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).