(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C13H13F2N7O — CID 70303173

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](c1nn[nH]n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2N7O/c1-8(12-18-20-21-19-12)13(23,5-22-7-16-6-17-22)10-3-2-9(14)4-11(10)15/h2-4,6-8,23H,5H2,1H3,(H,18,19,20,21)/t8-,13+/m0/s1
InChIKeyNTBFLWXKDUUGIY-ISVAXAHUSA-N
MW321.29 g/mol
LogP0.76
Rot. Bonds5

About (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 70303173) has the molecular formula C13H13F2N7O and a molecular weight of 321.29 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID70303173
Molecular FormulaC13H13F2N7O
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](c1nn[nH]n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2N7O/c1-8(12-18-20-21-19-12)13(23,5-22-7-16-6-17-22)10-3-2-9(14)4-11(10)15/h2-4,6-8,23H,5H2,1H3,(H,18,19,20,21)/t8-,13+/m0/s1
InChIKeyNTBFLWXKDUUGIY-ISVAXAHUSA-N
XLogP0.76
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(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
2-(2,4-difluorophenyl)-3-pyridazin-3-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956543
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(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
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 122536854

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 70303173) is (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](c1nn[nH]n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is NTBFLWXKDUUGIY-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H13F2N7O/c1-8(12-18-20-21-19-12)13(23,5-22-7-16-6-17-22)10-3-2-9(14)4-11(10)15/h2-4,6-8,23H,5H2,1H3,(H,18,19,20,21)/t8-,13+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 321.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 70303173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).