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

C30H22N4O2 — CID 134138399

IUPAC2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
SMILESc1ccc(Oc2ccc(-c3cn(Cc4nc(-c5ccccc5)c(-c5ccccc5)o4)nn3)cc2)cc1
InChIInChI=1S/C30H22N4O2/c1-4-10-23(11-5-1)29-30(24-12-6-2-7-13-24)36-28(31-29)21-34-20-27(32-33-34)22-16-18-26(19-17-22)35-25-14-8-3-9-15-25/h1-20H,21H2
InChIKeyNBDBHMLOXSVPDS-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.11
Rot. Bonds7

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

2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 134138399) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
PubChem CID134138399
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
SMILESc1ccc(Oc2ccc(-c3cn(Cc4nc(-c5ccccc5)c(-c5ccccc5)o4)nn3)cc2)cc1
InChIInChI=1S/C30H22N4O2/c1-4-10-23(11-5-1)29-30(24-12-6-2-7-13-24)36-28(31-29)21-34-20-27(32-33-34)22-16-18-26(19-17-22)35-25-14-8-3-9-15-25/h1-20H,21H2
InChIKeyNBDBHMLOXSVPDS-UHFFFAOYSA-N
XLogP7.11
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole (CID 134138399) is 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole is c1ccc(Oc2ccc(-c3cn(Cc4nc(-c5ccccc5)c(-c5ccccc5)o4)nn3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is NBDBHMLOXSVPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O2/c1-4-10-23(11-5-1)29-30(24-12-6-2-7-13-24)36-28(31-29)21-34-20-27(32-33-34)22-16-18-26(19-17-22)35-25-14-8-3-9-15-25/h1-20H,21H2.
What are the key properties of 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 470.53 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 134138399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).