1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone

C15H10Cl2N4O2 — CID 134366643

IUPAC1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)nc1Cl
InChIInChI=1S/C15H10Cl2N4O2/c16-10-1-3-11(4-2-10)23-14-6-5-12(15(17)20-14)13(22)7-21-9-18-8-19-21/h1-6,8-9H,7H2
InChIKeyCZPNMZJEBZIHMR-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.66
Rot. Bonds5

About 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone

1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 134366643) has the molecular formula C15H10Cl2N4O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID134366643
Molecular FormulaC15H10Cl2N4O2
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Name1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)nc1Cl
InChIInChI=1S/C15H10Cl2N4O2/c16-10-1-3-11(4-2-10)23-14-6-5-12(15(17)20-14)13(22)7-21-9-18-8-19-21/h1-6,8-9H,7H2
InChIKeyCZPNMZJEBZIHMR-UHFFFAOYSA-N
XLogP3.66
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone (CID 134366643) is 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is CZPNMZJEBZIHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O2/c16-10-1-3-11(4-2-10)23-14-6-5-12(15(17)20-14)13(22)7-21-9-18-8-19-21/h1-6,8-9H,7H2.
What are the key properties of 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 349.18 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 134366643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).