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

C16H12ClF3N4O2 — CID 126601534

IUPAC1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N4O2/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/h1-6,8-9,14,25H,7H2
InChIKeyKZTKDDNQXDCXKS-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.87
Rot. Bonds5

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

1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 126601534) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID126601534
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC Name1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N4O2/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/h1-6,8-9,14,25H,7H2
InChIKeyKZTKDDNQXDCXKS-UHFFFAOYSA-N
XLogP3.87
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
CID 137408347
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
CID 141401104
1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 142410796
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-methoxy-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175119134
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175114799
1-[2-(4-chlorophenyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 20525182
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553
2-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-5-[2-(5-fluoroimidazol-1-yl)-1-methoxyethyl]pyridine
CID 134396594
1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 126601519

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol (CID 126601534) is 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol is OC(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)ethanol?
The InChIKey is KZTKDDNQXDCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2/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/h1-6,8-9,14,25H,7H2.
What are the key properties of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol?
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 384.75 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 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)ethanol is sourced from PubChem (CID 126601534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).