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

C12H11F4N5O — CID 56995722

IUPAC3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide
SMILES[H]/N=C(\N)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C12H11F4N5O/c13-6-1-2-7(8(14)3-6)11(22,12(15,16)10(17)18)4-9-19-5-20-21-9/h1-3,5,22H,4H2,(H3,17,18)(H,19,20,21)
InChIKeyTVPSDBRSGMGUNJ-UHFFFAOYSA-N
MW317.25 g/mol
LogP1.08
Rot. Bonds5

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

3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide (PubChem CID 56995722) has the molecular formula C12H11F4N5O and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide
PubChem CID56995722
Molecular FormulaC12H11F4N5O
Molecular Weight317.25 g/mol
Exact Mass317.09
IUPAC Name3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide
SMILES[H]/N=C(\N)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C12H11F4N5O/c13-6-1-2-7(8(14)3-6)11(22,12(15,16)10(17)18)4-9-19-5-20-21-9/h1-3,5,22H,4H2,(H3,17,18)(H,19,20,21)
InChIKeyTVPSDBRSGMGUNJ-UHFFFAOYSA-N
XLogP1.08
TPSA111.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)butanimidamide?
The IUPAC name of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide (CID 56995722) is 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide is [H]/N=C(\N)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)butanimidamide?
The InChIKey is TVPSDBRSGMGUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N5O/c13-6-1-2-7(8(14)3-6)11(22,12(15,16)10(17)18)4-9-19-5-20-21-9/h1-3,5,22H,4H2,(H3,17,18)(H,19,20,21).
What are the key properties of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide?
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanimidamide has a molecular weight of 317.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 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)butanimidamide is sourced from PubChem (CID 56995722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).