4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride

C19H16ClF3N2O2S — CID 67834421

IUPAC4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(SC(Cn2ccnc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O2S.ClH/c20-19(21,22)16-4-2-1-3-15(16)17(11-24-10-9-23-12-24)27-14-7-5-13(6-8-14)18(25)26;/h1-10,12,17H,11H2,(H,25,26);1H
InChIKeyUMDAZVPTXBDMLZ-UHFFFAOYSA-N
MW428.86 g/mol
LogP5.56
Rot. Bonds6

About 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride

4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride (PubChem CID 67834421) has the molecular formula C19H16ClF3N2O2S and a molecular weight of 428.86 g/mol. Its IUPAC name is 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride
PubChem CID67834421
Molecular FormulaC19H16ClF3N2O2S
Molecular Weight428.86 g/mol
Exact Mass428.06
IUPAC Name4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(SC(Cn2ccnc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O2S.ClH/c20-19(21,22)16-4-2-1-3-15(16)17(11-24-10-9-23-12-24)27-14-7-5-13(6-8-14)18(25)26;/h1-10,12,17H,11H2,(H,25,26);1H
InChIKeyUMDAZVPTXBDMLZ-UHFFFAOYSA-N
XLogP5.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.86
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride?
The IUPAC name of 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride (CID 67834421) is 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride?
The canonical SMILES for 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride is Cl.O=C(O)c1ccc(SC(Cn2ccnc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride?
The InChIKey is UMDAZVPTXBDMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2S.ClH/c20-19(21,22)16-4-2-1-3-15(16)17(11-24-10-9-23-12-24)27-14-7-5-13(6-8-14)18(25)26;/h1-10,12,17H,11H2,(H,25,26);1H.
What are the key properties of 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride?
4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride has a molecular weight of 428.86 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-imidazol-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]sulfanylbenzoic acid;hydrochloride is sourced from PubChem (CID 67834421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).