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

C9H15N3O — CID 14978343

IUPAC1-(1H-1,2,4-triazol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)c1ncn[nH]1
InChIInChI=1S/C9H15N3O/c1-2-3-4-5-6-8(13)9-10-7-11-12-9/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyVDGGUJSZVVSAPM-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.96
Rot. Bonds6

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

1-(1H-1,2,4-triazol-5-yl)heptan-1-one (PubChem CID 14978343) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)heptan-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)heptan-1-one
PubChem CID14978343
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(1H-1,2,4-triazol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)c1ncn[nH]1
InChIInChI=1S/C9H15N3O/c1-2-3-4-5-6-8(13)9-10-7-11-12-9/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyVDGGUJSZVVSAPM-UHFFFAOYSA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.96
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)heptan-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)heptan-1-one (CID 14978343) is 1-(1H-1,2,4-triazol-5-yl)heptan-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)heptan-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)heptan-1-one is CCCCCCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)heptan-1-one?
The InChIKey is VDGGUJSZVVSAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-3-4-5-6-8(13)9-10-7-11-12-9/h7H,2-6H2,1H3,(H,10,11,12).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)heptan-1-one?
1-(1H-1,2,4-triazol-5-yl)heptan-1-one has a molecular weight of 181.24 g/mol, XLogP of 1.96, 6 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)heptan-1-one is sourced from PubChem (CID 14978343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).