3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide

C12H11F4N5O2 — CID 19973099

IUPAC3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
SMILESNNC(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C12H11F4N5O2/c13-7-1-2-8(9(14)3-7)11(23,4-21-6-18-5-19-21)12(15,16)10(22)20-17/h1-3,5-6,23H,4,17H2,(H,20,22)
InChIKeyQYYIKPWOYQYKQK-UHFFFAOYSA-N
MW333.25 g/mol
LogP0.07
Rot. Bonds5

About 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide

3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide (PubChem CID 19973099) has the molecular formula C12H11F4N5O2 and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
PubChem CID19973099
Molecular FormulaC12H11F4N5O2
Molecular Weight333.25 g/mol
Exact Mass333.08
IUPAC Name3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
SMILESNNC(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C12H11F4N5O2/c13-7-1-2-8(9(14)3-7)11(23,4-21-6-18-5-19-21)12(15,16)10(22)20-17/h1-3,5-6,23H,4,17H2,(H,20,22)
InChIKeyQYYIKPWOYQYKQK-UHFFFAOYSA-N
XLogP0.07
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
CID 139793211
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816852
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945
N-cyclopropyl-2,2-difluoro-3-(2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide
CID 18955395

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide?
The IUPAC name of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide (CID 19973099) is 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide?
The canonical SMILES for 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide is NNC(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide?
The InChIKey is QYYIKPWOYQYKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N5O2/c13-7-1-2-8(9(14)3-7)11(23,4-21-6-18-5-19-21)12(15,16)10(22)20-17/h1-3,5-6,23H,4,17H2,(H,20,22).
What are the key properties of 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide?
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide has a molecular weight of 333.25 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide is sourced from PubChem (CID 19973099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).