(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

C20H17ClF3N3O2 — CID 90239553

IUPAC(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
SMILESO[C@](Cn1cncn1)(c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C20H17ClF3N3O2/c21-14-3-5-15(6-4-14)29-16-7-8-17(18(9-16)20(22,23)24)19(28,13-1-2-13)10-27-12-25-11-26-27/h3-9,11-13,28H,1-2,10H2/t19-/m0/s1
InChIKeyNVASWJQSCINQCX-IBGZPJMESA-N
MW423.82 g/mol
LogP5.04
Rot. Bonds6

About (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 90239553) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID90239553
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
SMILESO[C@](Cn1cncn1)(c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C20H17ClF3N3O2/c21-14-3-5-15(6-4-14)29-16-7-8-17(18(9-16)20(22,23)24)19(28,13-1-2-13)10-27-12-25-11-26-27/h3-9,11-13,28H,1-2,10H2/t19-/m0/s1
InChIKeyNVASWJQSCINQCX-IBGZPJMESA-N
XLogP5.04
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol with MolForge

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Related Compounds

(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol;2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-yn-2-ol;1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol;2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol;2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 160632871
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)hept-6-en-2-ol
CID 90240676
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
CID 71259003
1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90241007
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol
CID 118560094
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 160590223
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (CID 90239553) is (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is O[C@](Cn1cncn1)(c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F)C1CC1.
What is the InChIKey of (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is NVASWJQSCINQCX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c21-14-3-5-15(6-4-14)29-16-7-8-17(18(9-16)20(22,23)24)19(28,13-1-2-13)10-27-12-25-11-26-27/h3-9,11-13,28H,1-2,10H2/t19-/m0/s1.
What are the key properties of (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 423.82 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 90239553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).