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

C19H19F2N3OS — CID 67713820

IUPAC2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol
SMILESCC(CSc1ccc(F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1
InChIInChI=1S/C19H19F2N3OS/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/h2-9,11,13,25H,10,12H2,1H3,(H,22,23,24)
InChIKeyNEAJBYHPNZGDBV-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.94
Rot. Bonds7

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

2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol (PubChem CID 67713820) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol
PubChem CID67713820
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC Name2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol
SMILESCC(CSc1ccc(F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1
InChIInChI=1S/C19H19F2N3OS/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/h2-9,11,13,25H,10,12H2,1H3,(H,22,23,24)
InChIKeyNEAJBYHPNZGDBV-UHFFFAOYSA-N
XLogP3.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol (CID 67713820) is 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-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)butan-2-ol?
The InChIKey is NEAJBYHPNZGDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3OS/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/h2-9,11,13,25H,10,12H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol?
2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-3-methyl-1-(2H-triazol-4-yl)butan-2-ol has a molecular weight of 375.44 g/mol, XLogP of 3.94, 7 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)butan-2-ol is sourced from PubChem (CID 67713820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).