4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one

C12H13N5O2 — CID 123757404

IUPAC4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C12H13N5O2/c18-9-1-3-10(4-2-9)19-12-5-11(14-7-15-12)17-8-13-6-16-17/h5-8,10H,1-4H2
InChIKeyHFWXZGDNUVFIHK-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.95
Rot. Bonds3

About 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one

4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 123757404) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID123757404
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C12H13N5O2/c18-9-1-3-10(4-2-9)19-12-5-11(14-7-15-12)17-8-13-6-16-17/h5-8,10H,1-4H2
InChIKeyHFWXZGDNUVFIHK-UHFFFAOYSA-N
XLogP0.95
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 155941701
N-cyclohexyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 155941768
N-cyclohexyl-N-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 155941765
4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
CID 58917217
4-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine
CID 59333372
6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde
CID 19023654
4-[5-(trifluoromethoxy)pyrazin-2-yl]oxycyclohexan-1-one
CID 168963967
N-cyclopropyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168450
4-[4-[5-(1,2,4-triazol-1-yl)pyrazin-2-yl]oxycyclohexyl]oxypiperidine-1-carbonitrile
CID 87405471
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
2-cyclohexyl-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90626424
(4-methylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600249

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 123757404) is 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one is O=C1CCC(Oc2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is HFWXZGDNUVFIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c18-9-1-3-10(4-2-9)19-12-5-11(14-7-15-12)17-8-13-6-16-17/h5-8,10H,1-4H2.
What are the key properties of 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 259.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 123757404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).