2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one

C9H13N3O — CID 59088685

IUPAC2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one
SMILESO=C1CCCCC1Cn1cnnc1
InChIInChI=1S/C9H13N3O/c13-9-4-2-1-3-8(9)5-12-6-10-11-7-12/h6-8H,1-5H2
InChIKeyURCLSIQFOLEZFE-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.04
Rot. Bonds2

About 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one

2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one (PubChem CID 59088685) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one
PubChem CID59088685
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one
SMILESO=C1CCCCC1Cn1cnnc1
InChIInChI=1S/C9H13N3O/c13-9-4-2-1-3-8(9)5-12-6-10-11-7-12/h6-8H,1-5H2
InChIKeyURCLSIQFOLEZFE-UHFFFAOYSA-N
XLogP1.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one (CID 59088685) is 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one is O=C1CCCCC1Cn1cnnc1.
What is the InChIKey of 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one?
The InChIKey is URCLSIQFOLEZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c13-9-4-2-1-3-8(9)5-12-6-10-11-7-12/h6-8H,1-5H2.
What are the key properties of 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one?
2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one has a molecular weight of 179.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 59088685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).