3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide

C12H10F4N4OS — CID 56995282

IUPAC3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide
SMILESNC(=S)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C12H10F4N4OS/c13-6-1-2-7(8(14)3-6)11(21,12(15,16)10(17)22)4-9-18-5-19-20-9/h1-3,5,21H,4H2,(H2,17,22)(H,18,19,20)
InChIKeyDRJFMZGDLTYHQM-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.43
Rot. Bonds5

About 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide

3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide (PubChem CID 56995282) has the molecular formula C12H10F4N4OS and a molecular weight of 334.30 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide
PubChem CID56995282
Molecular FormulaC12H10F4N4OS
Molecular Weight334.30 g/mol
Exact Mass334.05
IUPAC Name3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide
SMILESNC(=S)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C12H10F4N4OS/c13-6-1-2-7(8(14)3-6)11(21,12(15,16)10(17)22)4-9-18-5-19-20-9/h1-3,5,21H,4H2,(H2,17,22)(H,18,19,20)
InChIKeyDRJFMZGDLTYHQM-UHFFFAOYSA-N
XLogP1.43
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide?
The IUPAC name of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide (CID 56995282) is 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide is NC(=S)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide?
The InChIKey is DRJFMZGDLTYHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N4OS/c13-6-1-2-7(8(14)3-6)11(21,12(15,16)10(17)22)4-9-18-5-19-20-9/h1-3,5,21H,4H2,(H2,17,22)(H,18,19,20).
What are the key properties of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide?
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide has a molecular weight of 334.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide is sourced from PubChem (CID 56995282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).