2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one

C8H9Cl2N3O — CID 17186039

IUPAC2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESO=C1CCCCC1n1nc(Cl)nc1Cl
InChIInChI=1S/C8H9Cl2N3O/c9-7-11-8(10)13(12-7)5-3-1-2-4-6(5)14/h5H,1-4H2
InChIKeyKCNRLSHZFZVZNQ-UHFFFAOYSA-N
MW234.09 g/mol
LogP2.27
Rot. Bonds1

About 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one

2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one (PubChem CID 17186039) has the molecular formula C8H9Cl2N3O and a molecular weight of 234.09 g/mol. Its IUPAC name is 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one
PubChem CID17186039
Molecular FormulaC8H9Cl2N3O
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESO=C1CCCCC1n1nc(Cl)nc1Cl
InChIInChI=1S/C8H9Cl2N3O/c9-7-11-8(10)13(12-7)5-3-1-2-4-6(5)14/h5H,1-4H2
InChIKeyKCNRLSHZFZVZNQ-UHFFFAOYSA-N
XLogP2.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one?
The IUPAC name of 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one (CID 17186039) is 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one?
The canonical SMILES for 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one is O=C1CCCCC1n1nc(Cl)nc1Cl.
What is the InChIKey of 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one?
The InChIKey is KCNRLSHZFZVZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3O/c9-7-11-8(10)13(12-7)5-3-1-2-4-6(5)14/h5H,1-4H2.
What are the key properties of 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one?
2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one has a molecular weight of 234.09 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-1,2,4-triazol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 17186039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).