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

C8H11N3O — CID 57424093

IUPAC4-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESO=C1CCC(n2cncn2)CC1
InChIInChI=1S/C8H11N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h5-7H,1-4H2
InChIKeyKHTGWQYWBVTUTI-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.96
Rot. Bonds1

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

4-(1,2,4-triazol-1-yl)cyclohexan-1-one (PubChem CID 57424093) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)cyclohexan-1-one
PubChem CID57424093
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESO=C1CCC(n2cncn2)CC1
InChIInChI=1S/C8H11N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h5-7H,1-4H2
InChIKeyKHTGWQYWBVTUTI-UHFFFAOYSA-N
XLogP0.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The IUPAC name of 4-(1,2,4-triazol-1-yl)cyclohexan-1-one (CID 57424093) is 4-(1,2,4-triazol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)cyclohexan-1-one is O=C1CCC(n2cncn2)CC1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The InChIKey is KHTGWQYWBVTUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h5-7H,1-4H2.
What are the key properties of 4-(1,2,4-triazol-1-yl)cyclohexan-1-one?
4-(1,2,4-triazol-1-yl)cyclohexan-1-one has a molecular weight of 165.20 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 57424093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).