2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole

C27H22N6O2 — CID 53307788

IUPAC2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole
SMILESCOc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H22N6O2/c1-18-14-32(17-28-18)24-12-11-21(13-26(24)34-2)23-16-33(31-30-23)15-19-7-9-20(10-8-19)27-29-22-5-3-4-6-25(22)35-27/h3-14,16-17H,15H2,1-2H3
InChIKeySUMCOGNZDPMGQX-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.30
Rot. Bonds6

About 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole

2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole (PubChem CID 53307788) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole
PubChem CID53307788
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC Name2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole
SMILESCOc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H22N6O2/c1-18-14-32(17-28-18)24-12-11-21(13-26(24)34-2)23-16-33(31-30-23)15-19-7-9-20(10-8-19)27-29-22-5-3-4-6-25(22)35-27/h3-14,16-17H,15H2,1-2H3
InChIKeySUMCOGNZDPMGQX-UHFFFAOYSA-N
XLogP5.30
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole (CID 53307788) is 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole is COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole?
The InChIKey is SUMCOGNZDPMGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-18-14-32(17-28-18)24-12-11-21(13-26(24)34-2)23-16-33(31-30-23)15-19-7-9-20(10-8-19)27-29-22-5-3-4-6-25(22)35-27/h3-14,16-17H,15H2,1-2H3.
What are the key properties of 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole?
2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole has a molecular weight of 462.51 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 53307788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).