2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol

C35H34N6O — CID 162491945

IUPAC2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol
SMILESCc1nc(-c2cccc(-c3ncnn3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2)nn1-c1ccccc1O
InChIInChI=1S/C35H34N6O/c1-22(2)29-19-28(25-12-7-6-8-13-25)20-30(23(3)4)33(29)41-35(36-21-37-41)27-15-11-14-26(18-27)34-38-24(5)40(39-34)31-16-9-10-17-32(31)42/h6-23,42H,1-5H3
InChIKeyALYDZELBPNSXLZ-UHFFFAOYSA-N
MW554.70 g/mol
LogP8.11
Rot. Bonds7

About 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol

2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol (PubChem CID 162491945) has the molecular formula C35H34N6O and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol.

Molecular Properties

Compound Name2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol
PubChem CID162491945
Molecular FormulaC35H34N6O
Molecular Weight554.70 g/mol
Exact Mass554.28
IUPAC Name2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol
SMILESCc1nc(-c2cccc(-c3ncnn3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2)nn1-c1ccccc1O
InChIInChI=1S/C35H34N6O/c1-22(2)29-19-28(25-12-7-6-8-13-25)20-30(23(3)4)33(29)41-35(36-21-37-41)27-15-11-14-26(18-27)34-38-24(5)40(39-34)31-16-9-10-17-32(31)42/h6-23,42H,1-5H3
InChIKeyALYDZELBPNSXLZ-UHFFFAOYSA-N
XLogP8.11
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-methyl-3-[3-[3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-yl]phenyl]-1,2,4-triazol-1-yl]phenol
CID 162491784
2-[5-methyl-3-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-1,2,4-triazol-1-yl]phenol
CID 162491838
5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole
CID 71073412
1-(2,6-dimethylphenyl)-5-methyl-3-phenyl-1,2,4-triazole
CID 140601898
2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenol
CID 171438742
1-(3-methylphenyl)-5-phenyl-3-(3-phenylphenyl)-1,2,4-triazole
CID 130289066
2-[4-[3-(3-methylindazol-1-yl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenol
CID 162491770
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine
CID 140742224
5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole
CID 24764267
2-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[3-[1-(2-phenyl-4-triphenylsilylphenyl)benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
CID 176796235
2-methyl-4-phenyl-5-propan-2-ylphenol
CID 174789166

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol?
The IUPAC name of 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol (CID 162491945) is 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol.
What is the SMILES notation for 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol?
The canonical SMILES for 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol is Cc1nc(-c2cccc(-c3ncnn3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2)nn1-c1ccccc1O.
What is the InChIKey of 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol?
The InChIKey is ALYDZELBPNSXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O/c1-22(2)29-19-28(25-12-7-6-8-13-25)20-30(23(3)4)33(29)41-35(36-21-37-41)27-15-11-14-26(18-27)34-38-24(5)40(39-34)31-16-9-10-17-32(31)42/h6-23,42H,1-5H3.
What are the key properties of 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol?
2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol has a molecular weight of 554.70 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-[3-[2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-1-yl]phenol is sourced from PubChem (CID 162491945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).