2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione

C23H19F2N7OS — CID 10096647

IUPAC2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione
SMILESC[C@@H](n1ncn(-c2cnc3ccccc3c2)c1=S)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N7OS/c1-15(23(33,11-30-13-26-12-28-30)19-7-6-17(24)9-20(19)25)32-22(34)31(14-29-32)18-8-16-4-2-3-5-21(16)27-10-18/h2-10,12-15,33H,11H2,1H3/t15-,23-/m1/s1
InChIKeyTXTKOOJIIZTXLK-IQMFZBJNSA-N
MW479.52 g/mol
LogP3.97
Rot. Bonds6

About 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione

2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione (PubChem CID 10096647) has the molecular formula C23H19F2N7OS and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione
PubChem CID10096647
Molecular FormulaC23H19F2N7OS
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione
SMILESC[C@@H](n1ncn(-c2cnc3ccccc3c2)c1=S)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N7OS/c1-15(23(33,11-30-13-26-12-28-30)19-7-6-17(24)9-20(19)25)32-22(34)31(14-29-32)18-8-16-4-2-3-5-21(16)27-10-18/h2-10,12-15,33H,11H2,1H3/t15-,23-/m1/s1
InChIKeyTXTKOOJIIZTXLK-IQMFZBJNSA-N
XLogP3.97
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione (CID 10096647) is 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione is C[C@@H](n1ncn(-c2cnc3ccccc3c2)c1=S)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is TXTKOOJIIZTXLK-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H19F2N7OS/c1-15(23(33,11-30-13-26-12-28-30)19-7-6-17(24)9-20(19)25)32-22(34)31(14-29-32)18-8-16-4-2-3-5-21(16)27-10-18/h2-10,12-15,33H,11H2,1H3/t15-,23-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione?
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 479.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-quinolin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 10096647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).