4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole

C25H18Cl2N4O2 — CID 134141986

IUPAC4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccccc1-c1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)o2)nn1
InChIInChI=1S/C25H18Cl2N4O2/c1-32-22-5-3-2-4-20(22)21-14-31(30-29-21)15-23-28-24(16-6-10-18(26)11-7-16)25(33-23)17-8-12-19(27)13-9-17/h2-14H,15H2,1H3
InChIKeyKETDNLYOESSHDT-UHFFFAOYSA-N
MW477.35 g/mol
LogP6.63
Rot. Bonds6

About 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole

4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole (PubChem CID 134141986) has the molecular formula C25H18Cl2N4O2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole
PubChem CID134141986
Molecular FormulaC25H18Cl2N4O2
Molecular Weight477.35 g/mol
Exact Mass476.08
IUPAC Name4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccccc1-c1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)o2)nn1
InChIInChI=1S/C25H18Cl2N4O2/c1-32-22-5-3-2-4-20(22)21-14-31(30-29-21)15-23-28-24(16-6-10-18(26)11-7-16)25(33-23)17-8-12-19(27)13-9-17/h2-14H,15H2,1H3
InChIKeyKETDNLYOESSHDT-UHFFFAOYSA-N
XLogP6.63
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole (CID 134141986) is 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole is COc1ccccc1-c1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)o2)nn1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole?
The InChIKey is KETDNLYOESSHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O2/c1-32-22-5-3-2-4-20(22)21-14-31(30-29-21)15-23-28-24(16-6-10-18(26)11-7-16)25(33-23)17-8-12-19(27)13-9-17/h2-14H,15H2,1H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole?
4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole has a molecular weight of 477.35 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 134141986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).