4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol

C21H18F2N4O2S — CID 59889632

IUPAC4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol
SMILESC[C@@H](c1nc(-c2ccc(O)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N4O2S/c1-13(20-26-19(9-30-20)14-2-5-16(28)6-3-14)21(29,10-27-12-24-11-25-27)17-7-4-15(22)8-18(17)23/h2-9,11-13,28-29H,10H2,1H3/t13-,21+/m0/s1
InChIKeySGAZSGSBJODEBP-YEJXKQKISA-N
MW428.46 g/mol
LogP4.08
Rot. Bonds6

About 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol

4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol (PubChem CID 59889632) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol
PubChem CID59889632
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol
SMILESC[C@@H](c1nc(-c2ccc(O)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N4O2S/c1-13(20-26-19(9-30-20)14-2-5-16(28)6-3-14)21(29,10-27-12-24-11-25-27)17-7-4-15(22)8-18(17)23/h2-9,11-13,28-29H,10H2,1H3/t13-,21+/m0/s1
InChIKeySGAZSGSBJODEBP-YEJXKQKISA-N
XLogP4.08
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol with MolForge

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Related Compounds

Isavuconazole
CID 6918485
Ravuconazole
CID 467825
4-[2-[(2R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 129010057
4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-4-yl)propyl]thiazol-4-yl]benzonitrile
CID 476891
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 77846945
Isavuconazole(BAL-4815; RO-0094815)
CID 21937662
[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl-hydroxyphosphinate
CID 9958682
Bms-207147;ER-30346
CID 70847104
4-[2-[3-(2,6-Difluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenol
CID 76334883
Isavuconazole-D4
CID 71749534
1-[3-[4-(4-Cyanophenyl)-heteromonocycle-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-heteromonocycle-4-ium chloride
CID 146156132
4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 86757479

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol (CID 59889632) is 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol is C[C@@H](c1nc(-c2ccc(O)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol?
The InChIKey is SGAZSGSBJODEBP-YEJXKQKISA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-13(20-26-19(9-30-20)14-2-5-16(28)6-3-14)21(29,10-27-12-24-11-25-27)17-7-4-15(22)8-18(17)23/h2-9,11-13,28-29H,10H2,1H3/t13-,21+/m0/s1.
What are the key properties of 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol?
4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol has a molecular weight of 428.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 59889632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).