(1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol

C16H12Cl2FN3O — CID 70392498

IUPAC(1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
SMILESO[C@@](Cc1ncn[nH]1)(c1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2FN3O/c17-11-3-6-13(14(18)7-11)16(23,8-15-20-9-21-22-15)10-1-4-12(19)5-2-10/h1-7,9,23H,8H2,(H,20,21,22)/t16-/m0/s1
InChIKeyVTMZPCCBCZZXFQ-INIZCTEOSA-N
MW352.20 g/mol
LogP3.73
Rot. Bonds4

About (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol

(1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol (PubChem CID 70392498) has the molecular formula C16H12Cl2FN3O and a molecular weight of 352.20 g/mol. Its IUPAC name is (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
PubChem CID70392498
Molecular FormulaC16H12Cl2FN3O
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name(1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
SMILESO[C@@](Cc1ncn[nH]1)(c1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2FN3O/c17-11-3-6-13(14(18)7-11)16(23,8-15-20-9-21-22-15)10-1-4-12(19)5-2-10/h1-7,9,23H,8H2,(H,20,21,22)/t16-/m0/s1
InChIKeyVTMZPCCBCZZXFQ-INIZCTEOSA-N
XLogP3.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol?
The IUPAC name of (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol (CID 70392498) is (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol.
What is the SMILES notation for (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol?
The canonical SMILES for (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol is O[C@@](Cc1ncn[nH]1)(c1ccc(F)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol?
The InChIKey is VTMZPCCBCZZXFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12Cl2FN3O/c17-11-3-6-13(14(18)7-11)16(23,8-15-20-9-21-22-15)10-1-4-12(19)5-2-10/h1-7,9,23H,8H2,(H,20,21,22)/t16-/m0/s1.
What are the key properties of (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol?
(1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol has a molecular weight of 352.20 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol is sourced from PubChem (CID 70392498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).