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

C20H18F2N6O — CID 57186826

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
SMILESC[C@@H](c1ccc(-c2ncn[nH]2)cc1)[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N6O/c1-12(13-2-4-14(5-3-13)19-24-11-26-28-19)20(29,9-18-23-10-25-27-18)16-7-6-15(21)8-17(16)22/h2-8,10-12,29H,9H2,1H3,(H,23,25,27)(H,24,26,28)/t12-,20+/m0/s1
InChIKeyMJKWNAONHVGKDZ-FKIZINRSSA-N
MW396.40 g/mol
LogP3.10
Rot. Bonds6

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

(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol (PubChem CID 57186826) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
PubChem CID57186826
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
SMILESC[C@@H](c1ccc(-c2ncn[nH]2)cc1)[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N6O/c1-12(13-2-4-14(5-3-13)19-24-11-26-28-19)20(29,9-18-23-10-25-27-18)16-7-6-15(21)8-17(16)22/h2-8,10-12,29H,9H2,1H3,(H,23,25,27)(H,24,26,28)/t12-,20+/m0/s1
InChIKeyMJKWNAONHVGKDZ-FKIZINRSSA-N
XLogP3.10
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol (CID 57186826) is (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol is C[C@@H](c1ccc(-c2ncn[nH]2)cc1)[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol?
The InChIKey is MJKWNAONHVGKDZ-FKIZINRSSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-12(13-2-4-14(5-3-13)19-24-11-26-28-19)20(29,9-18-23-10-25-27-18)16-7-6-15(21)8-17(16)22/h2-8,10-12,29H,9H2,1H3,(H,23,25,27)(H,24,26,28)/t12-,20+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol has a molecular weight of 396.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol is sourced from PubChem (CID 57186826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).