2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole

C29H22N4O2 — CID 134150081

IUPAC2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(Cc4nc(-c5ccccc5)c(-c5ccccc5)o4)nn3)ccc2c1
InChIInChI=1S/C29H22N4O2/c1-34-25-15-14-22-16-24(13-12-23(22)17-25)26-18-33(32-31-26)19-27-30-28(20-8-4-2-5-9-20)29(35-27)21-10-6-3-7-11-21/h2-18H,19H2,1H3
InChIKeyOJVDSPVRBBXMCT-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.48
Rot. Bonds6

About 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole

2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 134150081) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
PubChem CID134150081
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC Name2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(Cc4nc(-c5ccccc5)c(-c5ccccc5)o4)nn3)ccc2c1
InChIInChI=1S/C29H22N4O2/c1-34-25-15-14-22-16-24(13-12-23(22)17-25)26-18-33(32-31-26)19-27-30-28(20-8-4-2-5-9-20)29(35-27)21-10-6-3-7-11-21/h2-18H,19H2,1H3
InChIKeyOJVDSPVRBBXMCT-UHFFFAOYSA-N
XLogP6.48
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole (CID 134150081) is 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole is COc1ccc2cc(-c3cn(Cc4nc(-c5ccccc5)c(-c5ccccc5)o4)nn3)ccc2c1.
What is the InChIKey of 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is OJVDSPVRBBXMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c1-34-25-15-14-22-16-24(13-12-23(22)17-25)26-18-33(32-31-26)19-27-30-28(20-8-4-2-5-9-20)29(35-27)21-10-6-3-7-11-21/h2-18H,19H2,1H3.
What are the key properties of 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 458.52 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 134150081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).