2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol

C19H19F2N3OS — CID 19049199

IUPAC2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol
SMILESCC(Cc1ccc(F)cc1)C(O)(c1ccc(F)cc1)C(S)n1ccnn1
InChIInChI=1S/C19H19F2N3OS/c1-13(12-14-2-6-16(20)7-3-14)19(25,15-4-8-17(21)9-5-15)18(26)24-11-10-22-23-24/h2-11,13,18,25-26H,12H2,1H3
InChIKeyLODGYCPQFHTPCT-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.75
Rot. Bonds6

About 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol

2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol (PubChem CID 19049199) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol
PubChem CID19049199
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC Name2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol
SMILESCC(Cc1ccc(F)cc1)C(O)(c1ccc(F)cc1)C(S)n1ccnn1
InChIInChI=1S/C19H19F2N3OS/c1-13(12-14-2-6-16(20)7-3-14)19(25,15-4-8-17(21)9-5-15)18(26)24-11-10-22-23-24/h2-11,13,18,25-26H,12H2,1H3
InChIKeyLODGYCPQFHTPCT-UHFFFAOYSA-N
XLogP3.75
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol?
The IUPAC name of 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol (CID 19049199) is 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol?
The canonical SMILES for 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol is CC(Cc1ccc(F)cc1)C(O)(c1ccc(F)cc1)C(S)n1ccnn1.
What is the InChIKey of 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol?
The InChIKey is LODGYCPQFHTPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3OS/c1-13(12-14-2-6-16(20)7-3-14)19(25,15-4-8-17(21)9-5-15)18(26)24-11-10-22-23-24/h2-11,13,18,25-26H,12H2,1H3.
What are the key properties of 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol?
2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol has a molecular weight of 375.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-fluorophenyl)-3-methyl-1-sulfanyl-1-(triazol-1-yl)butan-2-ol is sourced from PubChem (CID 19049199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).