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

C16H10ClF3N4O2 — CID 126601371

IUPAC1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N4O2/c17-10-1-3-11(4-2-10)26-15-5-13(16(18,19)20)12(6-22-15)14(25)7-24-9-21-8-23-24/h1-6,8-9H,7H2
InChIKeyCWWXYTSKINWJHH-UHFFFAOYSA-N
MW382.73 g/mol
LogP4.02
Rot. Bonds5

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

1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 126601371) has the molecular formula C16H10ClF3N4O2 and a molecular weight of 382.73 g/mol. Its IUPAC name is 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID126601371
Molecular FormulaC16H10ClF3N4O2
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N4O2/c17-10-1-3-11(4-2-10)26-15-5-13(16(18,19)20)12(6-22-15)14(25)7-24-9-21-8-23-24/h1-6,8-9H,7H2
InChIKeyCWWXYTSKINWJHH-UHFFFAOYSA-N
XLogP4.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone (CID 126601371) is 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is CWWXYTSKINWJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O2/c17-10-1-3-11(4-2-10)26-15-5-13(16(18,19)20)12(6-22-15)14(25)7-24-9-21-8-23-24/h1-6,8-9H,7H2.
What are the key properties of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 382.73 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 126601371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).