(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol

C18H17F3N4O2 — CID 137370046

IUPAC(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(Oc2ccc([C@@](C)(O)Cn3cncn3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H17F3N4O2/c1-12-3-5-13(6-4-12)27-15-8-7-14(16(24-15)18(19,20)21)17(2,26)9-25-11-22-10-23-25/h3-8,10-11,26H,9H2,1-2H3/t17-/m0/s1
InChIKeyDHKUENSPSYHDKB-KRWDZBQOSA-N
MW378.35 g/mol
LogP3.70
Rot. Bonds5

About (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol

(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 137370046) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID137370046
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(Oc2ccc([C@@](C)(O)Cn3cncn3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H17F3N4O2/c1-12-3-5-13(6-4-12)27-15-8-7-14(16(24-15)18(19,20)21)17(2,26)9-25-11-22-10-23-25/h3-8,10-11,26H,9H2,1-2H3/t17-/m0/s1
InChIKeyDHKUENSPSYHDKB-KRWDZBQOSA-N
XLogP3.70
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 118524666
1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 126601519
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
1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 142410796
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol;2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 160570306
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol
CID 22645501
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
2-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol (CID 137370046) is (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol is Cc1ccc(Oc2ccc([C@@](C)(O)Cn3cncn3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is DHKUENSPSYHDKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-12-3-5-13(6-4-12)27-15-8-7-14(16(24-15)18(19,20)21)17(2,26)9-25-11-22-10-23-25/h3-8,10-11,26H,9H2,1-2H3/t17-/m0/s1.
What are the key properties of (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol?
(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 378.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 137370046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).