3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole

C37H31N3O — CID 164927687

IUPAC3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(C(C)(C)c3ccc4oc5ccccc5c4c3)n2-c2cc(-c3ccccc3)ccc2C)c1
InChIInChI=1S/C37H31N3O/c1-24-11-10-14-28(21-24)35-38-39-36(40(35)32-22-27(18-17-25(32)2)26-12-6-5-7-13-26)37(3,4)29-19-20-34-31(23-29)30-15-8-9-16-33(30)41-34/h5-23H,1-4H3
InChIKeyMTTQGNGKQJPACH-UHFFFAOYSA-N
MW533.68 g/mol
LogP9.44
Rot. Bonds5

About 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole

3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole (PubChem CID 164927687) has the molecular formula C37H31N3O and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole
PubChem CID164927687
Molecular FormulaC37H31N3O
Molecular Weight533.68 g/mol
Exact Mass533.25
IUPAC Name3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(C(C)(C)c3ccc4oc5ccccc5c4c3)n2-c2cc(-c3ccccc3)ccc2C)c1
InChIInChI=1S/C37H31N3O/c1-24-11-10-14-28(21-24)35-38-39-36(40(35)32-22-27(18-17-25(32)2)26-12-6-5-7-13-26)37(3,4)29-19-20-34-31(23-29)30-15-8-9-16-33(30)41-34/h5-23H,1-4H3
InChIKeyMTTQGNGKQJPACH-UHFFFAOYSA-N
XLogP9.44
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole
CID 164927700
ethane;2-(3-methylphenyl)-8-phenyldibenzofuran
CID 143904784
3-(3-methylphenyl)dibenzofuran
CID 70924364
4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole
CID 131973989
9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole
CID 155232239
2-[3-[9-(4-tert-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzofuran;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]dibenzofuran;2-[3-[9-(4-methylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzofuran
CID 161222040
3,6-di(dibenzofuran-2-yl)-9-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 118488387
2,8-dimethyldibenzofuran;3,6-dimethyl-9-phenylcarbazole;2-methyl-8-(8-methyldibenzofuran-2-yl)dibenzofuran;3-methyl-6-(8-methyldibenzofuran-2-yl)-9-phenylcarbazole;2-methyl-8-[3-(8-methyldibenzofuran-2-yl)phenyl]dibenzofuran;3-methyl-6-[8-(6-methyl-9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-9-phenylcarbazole;2-methyl-8-(3-methylphenyl)dibenzofuran
CID 160962329
3-(8-dibenzofuran-2-yldibenzofuran-2-yl)-6,9-diphenylcarbazole
CID 71278016
9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-1,8-dimethylcarbazole;9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-dimethylcarbazole;9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-1-methylcarbazole;9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-1-phenylcarbazole;[9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-trimethylsilylcarbazol-3-yl]-trimethylsilane;3,6-ditert-butyl-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 163955307
9-dibenzofuran-2-yl-3-phenyl-6-(3-phenylphenyl)carbazole
CID 118488369
2-(6-tert-butyl-11-dibenzofuran-2-yltriphenylen-2-yl)dibenzofuran
CID 144568487

Frequently Asked Questions

What is the IUPAC name of 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole (CID 164927687) is 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(C(C)(C)c3ccc4oc5ccccc5c4c3)n2-c2cc(-c3ccccc3)ccc2C)c1.
What is the InChIKey of 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole?
The InChIKey is MTTQGNGKQJPACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3O/c1-24-11-10-14-28(21-24)35-38-39-36(40(35)32-22-27(18-17-25(32)2)26-12-6-5-7-13-26)37(3,4)29-19-20-34-31(23-29)30-15-8-9-16-33(30)41-34/h5-23H,1-4H3.
What are the key properties of 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole?
3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole has a molecular weight of 533.68 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 164927687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).