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

C13H23N3O — CID 65362763

IUPAC1-(1H-1,2,4-triazol-5-yl)undecan-1-one
SMILESCCCCCCCCCCC(=O)c1ncn[nH]1
InChIInChI=1S/C13H23N3O/c1-2-3-4-5-6-7-8-9-10-12(17)13-14-11-15-16-13/h11H,2-10H2,1H3,(H,14,15,16)
InChIKeyDJXNMONHRKRBFQ-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.52
Rot. Bonds10

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

1-(1H-1,2,4-triazol-5-yl)undecan-1-one (PubChem CID 65362763) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)undecan-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)undecan-1-one
PubChem CID65362763
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(1H-1,2,4-triazol-5-yl)undecan-1-one
SMILESCCCCCCCCCCC(=O)c1ncn[nH]1
InChIInChI=1S/C13H23N3O/c1-2-3-4-5-6-7-8-9-10-12(17)13-14-11-15-16-13/h11H,2-10H2,1H3,(H,14,15,16)
InChIKeyDJXNMONHRKRBFQ-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.52
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)undecan-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)undecan-1-one (CID 65362763) is 1-(1H-1,2,4-triazol-5-yl)undecan-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)undecan-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)undecan-1-one is CCCCCCCCCCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)undecan-1-one?
The InChIKey is DJXNMONHRKRBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-8-9-10-12(17)13-14-11-15-16-13/h11H,2-10H2,1H3,(H,14,15,16).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)undecan-1-one?
1-(1H-1,2,4-triazol-5-yl)undecan-1-one has a molecular weight of 237.35 g/mol, XLogP of 3.52, 10 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)undecan-1-one is sourced from PubChem (CID 65362763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).