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

C19H17F2N3OS — CID 54404088

IUPAC2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol
SMILESCC(=CSc1ccc(F)cc1)C(O)(Cn1ccnn1)c1ccc(F)cc1
InChIInChI=1S/C19H17F2N3OS/c1-14(12-26-18-8-6-17(21)7-9-18)19(25,13-24-11-10-22-23-24)15-2-4-16(20)5-3-15/h2-12,25H,13H2,1H3
InChIKeyVPLAIMHYUHQSSZ-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.14
Rot. Bonds6

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

2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol (PubChem CID 54404088) 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-(triazol-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol
PubChem CID54404088
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol
SMILESCC(=CSc1ccc(F)cc1)C(O)(Cn1ccnn1)c1ccc(F)cc1
InChIInChI=1S/C19H17F2N3OS/c1-14(12-26-18-8-6-17(21)7-9-18)19(25,13-24-11-10-22-23-24)15-2-4-16(20)5-3-15/h2-12,25H,13H2,1H3
InChIKeyVPLAIMHYUHQSSZ-UHFFFAOYSA-N
XLogP4.14
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol (CID 54404088) is 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol is CC(=CSc1ccc(F)cc1)C(O)(Cn1ccnn1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol?
The InChIKey is VPLAIMHYUHQSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-14(12-26-18-8-6-17(21)7-9-18)19(25,13-24-11-10-22-23-24)15-2-4-16(20)5-3-15/h2-12,25H,13H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol?
2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol has a molecular weight of 373.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(triazol-1-yl)but-3-en-2-ol is sourced from PubChem (CID 54404088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).