[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol

C20H15BrClFN4O2 — CID 66579417

IUPAC[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol
SMILESCc1noc(-c2ccc(Br)cc2)c1C(O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C20H15BrClFN4O2/c1-11-18(20(29-25-11)12-5-7-13(21)8-6-12)19(28)17-10-27(26-24-17)9-14-15(22)3-2-4-16(14)23/h2-8,10,19,28H,9H2,1H3
InChIKeyOMCAJBUIXYWZKE-UHFFFAOYSA-N
MW477.72 g/mol
LogP4.93
Rot. Bonds5

About [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol

[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol (PubChem CID 66579417) has the molecular formula C20H15BrClFN4O2 and a molecular weight of 477.72 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol
PubChem CID66579417
Molecular FormulaC20H15BrClFN4O2
Molecular Weight477.72 g/mol
Exact Mass476.01
IUPAC Name[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol
SMILESCc1noc(-c2ccc(Br)cc2)c1C(O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C20H15BrClFN4O2/c1-11-18(20(29-25-11)12-5-7-13(21)8-6-12)19(28)17-10-27(26-24-17)9-14-15(22)3-2-4-16(14)23/h2-8,10,19,28H,9H2,1H3
InChIKeyOMCAJBUIXYWZKE-UHFFFAOYSA-N
XLogP4.93
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol?
The IUPAC name of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol (CID 66579417) is [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol.
What is the SMILES notation for [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol?
The canonical SMILES for [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol is Cc1noc(-c2ccc(Br)cc2)c1C(O)c1cn(Cc2c(F)cccc2Cl)nn1.
What is the InChIKey of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol?
The InChIKey is OMCAJBUIXYWZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClFN4O2/c1-11-18(20(29-25-11)12-5-7-13(21)8-6-12)19(28)17-10-27(26-24-17)9-14-15(22)3-2-4-16(14)23/h2-8,10,19,28H,9H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol?
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol has a molecular weight of 477.72 g/mol, XLogP of 4.93, 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-chloro-6-fluorophenyl)methyl]triazol-4-yl]methanol is sourced from PubChem (CID 66579417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).