[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol

C21H16BrF3N4O2 — CID 66579328

IUPAC[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol
SMILESCc1noc(-c2ccc(Br)cc2)c1C(O)c1cn(Cc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C21H16BrF3N4O2/c1-12-18(20(31-27-12)13-6-8-15(22)9-7-13)19(30)17-11-29(28-26-17)10-14-4-2-3-5-16(14)21(23,24)25/h2-9,11,19,30H,10H2,1H3
InChIKeySGKKJAWNERILEL-UHFFFAOYSA-N
MW493.28 g/mol
LogP5.15
Rot. Bonds5

About [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol

[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol (PubChem CID 66579328) has the molecular formula C21H16BrF3N4O2 and a molecular weight of 493.28 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol
PubChem CID66579328
Molecular FormulaC21H16BrF3N4O2
Molecular Weight493.28 g/mol
Exact Mass492.04
IUPAC Name[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol
SMILESCc1noc(-c2ccc(Br)cc2)c1C(O)c1cn(Cc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C21H16BrF3N4O2/c1-12-18(20(31-27-12)13-6-8-15(22)9-7-13)19(30)17-11-29(28-26-17)10-14-4-2-3-5-16(14)21(23,24)25/h2-9,11,19,30H,10H2,1H3
InChIKeySGKKJAWNERILEL-UHFFFAOYSA-N
XLogP5.15
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.28
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[4-[Hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51348461
1-[4-[4-[4-[Hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51348755
3-[4-[4-[4-[Hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 51348758
Ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
CID 66577768
2-[4-[4-[4-[Hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 66579182
2-[1-[4-[Hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetic acid
CID 66579239
[4'-(4-{Hydroxy-[1-(3-trifluoromethyl-benzyl)-1H-[1,2,3]triazol-4-yl]-methyl}-3-methyl-isoxazol-5-yl)-biphenyl-4-yl]-acetic acid ethyl ester
CID 66579350
[5-(4-Bromo-phenyl)-3-methyl-isoxazol-4-yl]-[1-(3-trifluoromethyl-benzyl)-1H-[1,2,3]triazol-4-yl]-methanol
CID 66579377
1-[4'-(4-{Hydroxy-[1-(2-trifluoromethyl-benzyl)-1H-[1,2,3]triazol-4-yl]-methyl}-3-methyl-isoxazol-5-yl)-biphenyl-4-yl]-cyclopropanecarboxylic acid ethyl ester
CID 66579397
[5-(4-bromo-phenyl)-3-methyl-isoxazol-4-yl]-[1-(2-chloro-6-fluoro-benzyl)-1H-[1,2,3]triazol-4-yl]-methanol
CID 66579417
Ethyl 2-[1-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]acetate
CID 66579594
1-[4'-(4-{Hydroxy-[1-(3-trifluoromethyl-benzyl)-1H-[1,2,3]triazol-4-yl]-methyl}-3-methyl-isoxazol-5-yl)-biphenyl-4-yl]-cyclopropanecarboxylic acid ethyl ester
CID 66581245

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol?
The IUPAC name of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol (CID 66579328) is [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol.
What is the SMILES notation for [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol?
The canonical SMILES for [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol is Cc1noc(-c2ccc(Br)cc2)c1C(O)c1cn(Cc2ccccc2C(F)(F)F)nn1.
What is the InChIKey of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol?
The InChIKey is SGKKJAWNERILEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O2/c1-12-18(20(31-27-12)13-6-8-15(22)9-7-13)19(30)17-11-29(28-26-17)10-14-4-2-3-5-16(14)21(23,24)25/h2-9,11,19,30H,10H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol?
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol has a molecular weight of 493.28 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanol is sourced from PubChem (CID 66579328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).