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

C16H10ClF3N4O2 — CID 126601519

IUPAC1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N4O2/c17-10-1-3-11(4-2-10)26-14-6-5-12(15(23-14)16(18,19)20)13(25)7-24-9-21-8-22-24/h1-6,8-9H,7H2
InChIKeyQKRWZRAULOHDCQ-UHFFFAOYSA-N
MW382.73 g/mol
LogP4.02
Rot. Bonds5

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

1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 126601519) has the molecular formula C16H10ClF3N4O2 and a molecular weight of 382.73 g/mol. Its IUPAC name is 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID126601519
Molecular FormulaC16H10ClF3N4O2
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N4O2/c17-10-1-3-11(4-2-10)26-14-6-5-12(15(23-14)16(18,19)20)13(25)7-24-9-21-8-22-24/h1-6,8-9H,7H2
InChIKeyQKRWZRAULOHDCQ-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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Related Compounds

1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 134366643
1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole
CID 159660802
trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane
CID 142410789
N-[6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 51093159
(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 137370046
2-chloro-1-[2-(trifluoromethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]ethanone
CID 153312523
magnesium;carbanide;6-(4-chlorophenoxy)-N-methoxy-N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide;1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]ethanone;bromide
CID 159888705
1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90161958
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 126601534
6-(4-bromophenoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 155284044
5-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
CID 13269108
1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 142410796

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone (CID 126601519) is 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is QKRWZRAULOHDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O2/c17-10-1-3-11(4-2-10)26-14-6-5-12(15(23-14)16(18,19)20)13(25)7-24-9-21-8-22-24/h1-6,8-9H,7H2.
What are the key properties of 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[6-(4-chlorophenoxy)-2-(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)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 126601519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).