3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one

C8H9N3O — CID 83390939

IUPAC3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2ncn[nH]2)CCC1
InChIInChI=1S/C8H9N3O/c12-7-3-1-2-6(4-7)8-9-5-10-11-8/h4-5H,1-3H2,(H,9,10,11)
InChIKeyQDBIPIAQQBDDIZ-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.94
Rot. Bonds1

About 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one

3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one (PubChem CID 83390939) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one
PubChem CID83390939
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2ncn[nH]2)CCC1
InChIInChI=1S/C8H9N3O/c12-7-3-1-2-6(4-7)8-9-5-10-11-8/h4-5H,1-3H2,(H,9,10,11)
InChIKeyQDBIPIAQQBDDIZ-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one (CID 83390939) is 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one is O=C1C=C(c2ncn[nH]2)CCC1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one?
The InChIKey is QDBIPIAQQBDDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c12-7-3-1-2-6(4-7)8-9-5-10-11-8/h4-5H,1-3H2,(H,9,10,11).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one?
3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one has a molecular weight of 163.18 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 83390939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).