2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol

C19H17F2N3OS — CID 57103666

IUPAC2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol
SMILESCC(=CSc1ccc(F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1
InChIInChI=1S/C19H17F2N3OS/c1-13(12-26-18-8-6-16(21)7-9-18)19(25,10-17-11-22-24-23-17)14-2-4-15(20)5-3-14/h2-9,11-12,25H,10H2,1H3,(H,22,23,24)
InChIKeyXMZWETNUXNTOJW-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.21
Rot. Bonds6

About 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol

2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol (PubChem CID 57103666) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol
PubChem CID57103666
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol
SMILESCC(=CSc1ccc(F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1
InChIInChI=1S/C19H17F2N3OS/c1-13(12-26-18-8-6-16(21)7-9-18)19(25,10-17-11-22-24-23-17)14-2-4-15(20)5-3-14/h2-9,11-12,25H,10H2,1H3,(H,22,23,24)
InChIKeyXMZWETNUXNTOJW-UHFFFAOYSA-N
XLogP4.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol with MolForge

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Related Compounds

(1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol
CID 171348417
2-(2H-triazol-4-yl)-1,1-bis[4-(trifluoromethyl)phenyl]propan-1-ol
CID 20041525
4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)butyl]benzonitrile
CID 57025653
2-(2,4-Difluorophenyl)-1-triazolyl-3-methyl-4-(4-fluorophenyl)-2-butanol
CID 57118263
2-(2,4-Difluorophenyl)-2-[1-methyl-2-(4-fluorophenyl)-ethenyl]-1-triazolyl-2-ethanol
CID 57273760
(E)-2-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol
CID 67713592
2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol
CID 67713820
4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile
CID 67799522
4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile
CID 67799524
(E)-2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(2H-triazol-4-yl)but-3-en-2-ol
CID 88378846
2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(2H-triazol-4-yl)butan-2-ol
CID 88378934
bis(4-fluorophenyl)-(2H-triazol-4-yl)methanol
CID 129188816

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol (CID 57103666) is 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol is CC(=CSc1ccc(F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol?
The InChIKey is XMZWETNUXNTOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-13(12-26-18-8-6-16(21)7-9-18)19(25,10-17-11-22-24-23-17)14-2-4-15(20)5-3-14/h2-9,11-12,25H,10H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol?
2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol has a molecular weight of 373.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)but-3-en-2-ol is sourced from PubChem (CID 57103666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).