1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone

C10H15N3O — CID 59689002

IUPAC1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2cnnc2)CC1
InChIInChI=1S/C10H15N3O/c1-8(14)9-2-4-10(5-3-9)13-6-11-12-7-13/h6-7,9-10H,2-5H2,1H3
InChIKeyVWIBJAQFVOTVEB-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.60
Rot. Bonds2

About 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone

1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone (PubChem CID 59689002) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone
PubChem CID59689002
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2cnnc2)CC1
InChIInChI=1S/C10H15N3O/c1-8(14)9-2-4-10(5-3-9)13-6-11-12-7-13/h6-7,9-10H,2-5H2,1H3
InChIKeyVWIBJAQFVOTVEB-UHFFFAOYSA-N
XLogP1.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone?
The IUPAC name of 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone (CID 59689002) is 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone?
The canonical SMILES for 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone is CC(=O)C1CCC(n2cnnc2)CC1.
What is the InChIKey of 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone?
The InChIKey is VWIBJAQFVOTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-8(14)9-2-4-10(5-3-9)13-6-11-12-7-13/h6-7,9-10H,2-5H2,1H3.
What are the key properties of 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone?
1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone has a molecular weight of 193.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2,4-triazol-4-yl)cyclohexyl]ethanone is sourced from PubChem (CID 59689002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).