3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide

C20H21F2N5O2 — CID 173310393

IUPAC3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide
SMILESCON=C(N)c1cccc(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)c1
InChIInChI=1S/C20H21F2N5O2/c1-13(14-4-3-5-15(8-14)19(23)26-29-2)20(28,10-27-12-24-11-25-27)17-7-6-16(21)9-18(17)22/h3-9,11-13,28H,10H2,1-2H3,(H2,23,26)
InChIKeyCJWNJCAYHYTNPB-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.51
Rot. Bonds7

About 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide (PubChem CID 173310393) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide
PubChem CID173310393
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide
SMILESCON=C(N)c1cccc(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)c1
InChIInChI=1S/C20H21F2N5O2/c1-13(14-4-3-5-15(8-14)19(23)26-29-2)20(28,10-27-12-24-11-25-27)17-7-6-16(21)9-18(17)22/h3-9,11-13,28H,10H2,1-2H3,(H2,23,26)
InChIKeyCJWNJCAYHYTNPB-UHFFFAOYSA-N
XLogP2.51
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 122536854
2-(2,4-difluorophenyl)-3-pyridazin-3-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956543
(2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol
CID 56992565
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70303173
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(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
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 57053878
(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 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide?
The IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide (CID 173310393) is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide is CON=C(N)c1cccc(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)c1.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide?
The InChIKey is CJWNJCAYHYTNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-13(14-4-3-5-15(8-14)19(23)26-29-2)20(28,10-27-12-24-11-25-27)17-7-6-16(21)9-18(17)22/h3-9,11-13,28H,10H2,1-2H3,(H2,23,26).
What are the key properties of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide?
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide has a molecular weight of 401.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide is sourced from PubChem (CID 173310393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).