(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H17ClF3N3O2 — CID 90239362

IUPAC(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H17ClF3N3O2/c1-2-18(27,10-26-12-24-11-25-26)16-8-7-15(9-17(16)19(21,22)23)28-14-5-3-13(20)4-6-14/h3-9,11-12,27H,2,10H2,1H3/t18-/m1/s1
InChIKeyHSUIUGJIZSLSPE-GOSISDBHSA-N
MW411.81 g/mol
LogP5.04
Rot. Bonds6

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

(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 90239362) has the molecular formula C19H17ClF3N3O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID90239362
Molecular FormulaC19H17ClF3N3O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H17ClF3N3O2/c1-2-18(27,10-26-12-24-11-25-26)16-8-7-15(9-17(16)19(21,22)23)28-14-5-3-13(20)4-6-14/h3-9,11-12,27H,2,10H2,1H3/t18-/m1/s1
InChIKeyHSUIUGJIZSLSPE-GOSISDBHSA-N
XLogP5.04
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 90239362) is (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is HSUIUGJIZSLSPE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2/c1-2-18(27,10-26-12-24-11-25-26)16-8-7-15(9-17(16)19(21,22)23)28-14-5-3-13(20)4-6-14/h3-9,11-12,27H,2,10H2,1H3/t18-/m1/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 411.81 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 (2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 90239362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).