3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole

C40H39N3 — CID 164927700

IUPAC3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole
SMILESCc1cc(-c2ccccc2)ccc1-n1c(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2)nnc1C(C)(C)c1ccccc1
InChIInChI=1S/C40H39N3/c1-28-26-32(29-14-9-7-10-15-29)22-25-36(28)43-37(41-42-38(43)40(5,6)35-18-11-8-12-19-35)33-17-13-16-31(27-33)30-20-23-34(24-21-30)39(2,3)4/h7-27H,1-6H3
InChIKeyCLSYNOMXJOLGRK-UHFFFAOYSA-N
MW561.77 g/mol
LogP10.20
Rot. Bonds6

About 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole

3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole (PubChem CID 164927700) has the molecular formula C40H39N3 and a molecular weight of 561.77 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole
PubChem CID164927700
Molecular FormulaC40H39N3
Molecular Weight561.77 g/mol
Exact Mass561.31
IUPAC Name3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole
SMILESCc1cc(-c2ccccc2)ccc1-n1c(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2)nnc1C(C)(C)c1ccccc1
InChIInChI=1S/C40H39N3/c1-28-26-32(29-14-9-7-10-15-29)22-25-36(28)43-37(41-42-38(43)40(5,6)35-18-11-8-12-19-35)33-17-13-16-31(27-33)30-20-23-34(24-21-30)39(2,3)4/h7-27H,1-6H3
InChIKeyCLSYNOMXJOLGRK-UHFFFAOYSA-N
XLogP10.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole
CID 131973989
3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole
CID 118544171
3-(2-dibenzofuran-2-ylpropan-2-yl)-5-(3-methylphenyl)-4-(2-methyl-5-phenylphenyl)-1,2,4-triazole
CID 164927687
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
CID 131973940
3-(2-methylhexan-2-yl)-4-(2-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenyl]-1,2,4-triazole
CID 164927645
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
4-(4-tert-butyl-2-methylphenyl)-3-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-[3,5-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole;3-(2,5-dimethylphenyl)-4-(2-methylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-4-(2-methyl-4-phenylphenyl)-5-phenyl-1,2,4-triazole;3-(2-methylpentan-2-yl)-4-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole;3-(2-methylpentan-2-yl)-4-(2-methyl-4-phenylphenyl)-5-phenyl-1,2,4-triazole;bis(4-(2-methylphenyl)-3-(3-methylphenyl)-5-phenyl-1,2,4-triazole)
CID 160929600
4-(4-tert-butyl-2-methylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(3,5-ditert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole;pentakis(iridium)
CID 157246103
3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 163971266
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
9-(2-methyl-4-phenylphenyl)carbazole
CID 143868574

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole (CID 164927700) is 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole is Cc1cc(-c2ccccc2)ccc1-n1c(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2)nnc1C(C)(C)c1ccccc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole?
The InChIKey is CLSYNOMXJOLGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3/c1-28-26-32(29-14-9-7-10-15-29)22-25-36(28)43-37(41-42-38(43)40(5,6)35-18-11-8-12-19-35)33-17-13-16-31(27-33)30-20-23-34(24-21-30)39(2,3)4/h7-27H,1-6H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole?
3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole has a molecular weight of 561.77 g/mol, XLogP of 10.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 164927700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).