(3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one

C8H11N3O — CID 130031924

IUPAC(3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESO=C1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C8H11N3O/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h5-7H,1-4H2/t7-/m1/s1
InChIKeyBWXRNTDFZMNTDY-SSDOTTSWSA-N
MW165.20 g/mol
LogP0.96
Rot. Bonds1

About (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one

(3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one (PubChem CID 130031924) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
PubChem CID130031924
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name(3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESO=C1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C8H11N3O/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h5-7H,1-4H2/t7-/m1/s1
InChIKeyBWXRNTDFZMNTDY-SSDOTTSWSA-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
3-(1,2,4-Triazol-1-yl)cycloheptan-1-one
CID 101434259
3-Methyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
CID 130031776
4,4-dimethyl-3-(1H-1,2,4-triazol-1-yl)cyclohexan-1-one
CID 135011452
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
1-(1,2,4-Triazol-1-yl)hexan-2-one
CID 14223066
2-(1,2,4-Triazol-1-yl)cyclohexanone
CID 14811609
1-(1,2,4-Triazol-1-yl)octan-3-one
CID 17765950

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The IUPAC name of (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one (CID 130031924) is (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one.
What is the SMILES notation for (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The canonical SMILES for (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one is O=C1CCC[C@@H](n2cncn2)C1.
What is the InChIKey of (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The InChIKey is BWXRNTDFZMNTDY-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11N3O/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h5-7H,1-4H2/t7-/m1/s1.
What are the key properties of (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
(3R)-3-(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 (3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 130031924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).