(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol

C21H19F2N5O — CID 70038788

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@](O)(c1ccc(F)cc1F)[C@H](Cn1cncn1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H19F2N5O/c1-21(29,18-7-4-16(22)10-20(18)23)19(11-28-14-25-12-26-28)15-2-5-17(6-3-15)27-9-8-24-13-27/h2-10,12-14,19,29H,11H2,1H3/t19-,21+/m1/s1
InChIKeyRZGURJJUIKJKKM-CTNGQTDRSA-N
MW395.41 g/mol
LogP3.43
Rot. Bonds6

About (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 70038788) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID70038788
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@](O)(c1ccc(F)cc1F)[C@H](Cn1cncn1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H19F2N5O/c1-21(29,18-7-4-16(22)10-20(18)23)19(11-28-14-25-12-26-28)15-2-5-17(6-3-15)27-9-8-24-13-27/h2-10,12-14,19,29H,11H2,1H3/t19-,21+/m1/s1
InChIKeyRZGURJJUIKJKKM-CTNGQTDRSA-N
XLogP3.43
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-imidazol-1-yl-2-pyridinyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70311895
(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
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
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
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol (CID 70038788) is (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol is C[C@](O)(c1ccc(F)cc1F)[C@H](Cn1cncn1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is RZGURJJUIKJKKM-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-21(29,18-7-4-16(22)10-20(18)23)19(11-28-14-25-12-26-28)15-2-5-17(6-3-15)27-9-8-24-13-27/h2-10,12-14,19,29H,11H2,1H3/t19-,21+/m1/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 395.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 70038788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).