[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate

C17H20F2N4OS2 — CID 88524749

IUPAC[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H20F2N4OS2/c1-12(26-16(25)22-6-2-3-7-22)17(24,9-23-11-20-10-21-23)14-5-4-13(18)8-15(14)19/h4-5,8,10-12,24H,2-3,6-7,9H2,1H3/t12-,17-/m1/s1
InChIKeyDZOKKXUZWXDFJE-SJKOYZFVSA-N
MW398.50 g/mol
LogP2.95
Rot. Bonds5

About [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate

[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 88524749) has the molecular formula C17H20F2N4OS2 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID88524749
Molecular FormulaC17H20F2N4OS2
Molecular Weight398.50 g/mol
Exact Mass398.10
IUPAC Name[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H20F2N4OS2/c1-12(26-16(25)22-6-2-3-7-22)17(24,9-23-11-20-10-21-23)14-5-4-13(18)8-15(14)19/h4-5,8,10-12,24H,2-3,6-7,9H2,1H3/t12-,17-/m1/s1
InChIKeyDZOKKXUZWXDFJE-SJKOYZFVSA-N
XLogP2.95
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700909
2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700906
(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139722338
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide
CID 87272417
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate (CID 88524749) is [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate is C[C@@H](SC(=S)N1CCCC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is DZOKKXUZWXDFJE-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H20F2N4OS2/c1-12(26-16(25)22-6-2-3-7-22)17(24,9-23-11-20-10-21-23)14-5-4-13(18)8-15(14)19/h4-5,8,10-12,24H,2-3,6-7,9H2,1H3/t12-,17-/m1/s1.
What are the key properties of [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate?
[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 398.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 88524749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).