3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione

C21H20F2N6OS — CID 67675327

IUPAC3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](c1ccc(-c2n[nH]c(=S)n2C)cc1)[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N6OS/c1-12(13-3-5-14(6-4-13)19-27-28-20(31)29(19)2)21(30,10-18-24-11-25-26-18)16-8-7-15(22)9-17(16)23/h3-9,11-12,30H,10H2,1-2H3,(H,28,31)(H,24,25,26)/t12-,21+/m0/s1
InChIKeyBHECYHBUBJRTIC-LAJNKCICSA-N
MW442.50 g/mol
LogP3.77
Rot. Bonds6

About 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 67675327) has the molecular formula C21H20F2N6OS and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID67675327
Molecular FormulaC21H20F2N6OS
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](c1ccc(-c2n[nH]c(=S)n2C)cc1)[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N6OS/c1-12(13-3-5-14(6-4-13)19-27-28-20(31)29(19)2)21(30,10-18-24-11-25-26-18)16-8-7-15(22)9-17(16)23/h3-9,11-12,30H,10H2,1-2H3,(H,28,31)(H,24,25,26)/t12-,21+/m0/s1
InChIKeyBHECYHBUBJRTIC-LAJNKCICSA-N
XLogP3.77
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 67675327) is 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione is C[C@@H](c1ccc(-c2n[nH]c(=S)n2C)cc1)[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BHECYHBUBJRTIC-LAJNKCICSA-N. The full InChI is InChI=1S/C21H20F2N6OS/c1-12(13-3-5-14(6-4-13)19-27-28-20(31)29(19)2)21(30,10-18-24-11-25-26-18)16-8-7-15(22)9-17(16)23/h3-9,11-12,30H,10H2,1-2H3,(H,28,31)(H,24,25,26)/t12-,21+/m0/s1.
What are the key properties of 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 442.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 67675327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).