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

C8H11N3O — CID 14811609

IUPAC2-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESO=C1CCCCC1n1cncn1
InChIInChI=1S/C8H11N3O/c12-8-4-2-1-3-7(8)11-6-9-5-10-11/h5-7H,1-4H2
InChIKeyBSMNRTOWHBVFBP-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.96
Rot. Bonds1

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

2-(1,2,4-triazol-1-yl)cyclohexan-1-one (PubChem CID 14811609) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)cyclohexan-1-one
PubChem CID14811609
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name2-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESO=C1CCCCC1n1cncn1
InChIInChI=1S/C8H11N3O/c12-8-4-2-1-3-7(8)11-6-9-5-10-11/h5-7H,1-4H2
InChIKeyBSMNRTOWHBVFBP-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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Related Compounds

Cyclohexanone, 3-(1,2,4-triazol-1-yl)methyl-
CID 557584
3-(1,2,4-Triazol-1-yl)cyclopentan-1-one
CID 24949206
3-(1H-1,2,4-triazol-1-yl)cyclohexan-1-one
CID 79618100
1-Cyclohexyl-2-(1h-1,2,4-triazol-1-yl) ethan-1-one
CID 86163285
3-(1,2,4-Triazol-1-yl)cycloheptan-1-one
CID 101434259
(3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
CID 130031924
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)cyclohexanone
CID 17186039
2-(1H-1,2,4-triazol-1-ylmethyl)cyclohexanone
CID 3258974
2-(1,2,4-Triazol-1-yl)cycloheptanone
CID 13577001
2,2-Dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one
CID 13706395
1-(1,2,4-Triazol-1-yl)hexan-2-one
CID 14223066
1-(1,2,4-Triazol-1-yl)octan-3-one
CID 17765950

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The IUPAC name of 2-(1,2,4-triazol-1-yl)cyclohexan-1-one (CID 14811609) is 2-(1,2,4-triazol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)cyclohexan-1-one is O=C1CCCCC1n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The InChIKey is BSMNRTOWHBVFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c12-8-4-2-1-3-7(8)11-6-9-5-10-11/h5-7H,1-4H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)cyclohexan-1-one?
2-(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 2-(1,2,4-triazol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 14811609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).