1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol

C20H14F2N8OS — CID 10575613

IUPAC1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1nc(-c2ccc(-c3nn[nH]n3)cc2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C20H14F2N8OS/c21-14-5-6-15(16(22)7-14)20(31,9-30-11-23-10-24-30)19-25-17(8-32-19)12-1-3-13(4-2-12)18-26-28-29-27-18/h1-8,10-11,31H,9H2,(H,26,27,28,29)
InChIKeyFPFOFFLNEHDZFZ-UHFFFAOYSA-N
MW452.45 g/mol
LogP2.80
Rot. Bonds6

About 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol

1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 10575613) has the molecular formula C20H14F2N8OS and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID10575613
Molecular FormulaC20H14F2N8OS
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1nc(-c2ccc(-c3nn[nH]n3)cc2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C20H14F2N8OS/c21-14-5-6-15(16(22)7-14)20(31,9-30-11-23-10-24-30)19-25-17(8-32-19)12-1-3-13(4-2-12)18-26-28-29-27-18/h1-8,10-11,31H,9H2,(H,26,27,28,29)
InChIKeyFPFOFFLNEHDZFZ-UHFFFAOYSA-N
XLogP2.80
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10207724
(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70303173
2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18710280
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10304405
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 118730081
2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 19365996
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate
CID 59963583

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol (CID 10575613) is 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1nc(-c2ccc(-c3nn[nH]n3)cc2)cs1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is FPFOFFLNEHDZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N8OS/c21-14-5-6-15(16(22)7-14)20(31,9-30-11-23-10-24-30)19-25-17(8-32-19)12-1-3-13(4-2-12)18-26-28-29-27-18/h1-8,10-11,31H,9H2,(H,26,27,28,29).
What are the key properties of 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol?
1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 452.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-1-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 10575613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).