3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole

C26H27N3 — CID 118544171

IUPAC3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole
SMILESCc1cccc(C)c1-n1c(-c2cccc(-c3ccccc3)c2)nnc1C(C)(C)C
InChIInChI=1S/C26H27N3/c1-18-11-9-12-19(2)23(18)29-24(27-28-25(29)26(3,4)5)22-16-10-15-21(17-22)20-13-7-6-8-14-20/h6-17H,1-5H3
InChIKeyYKRFHIJWCUHPBK-UHFFFAOYSA-N
MW381.52 g/mol
LogP6.52
Rot. Bonds3

About 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole

3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole (PubChem CID 118544171) has the molecular formula C26H27N3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole
PubChem CID118544171
Molecular FormulaC26H27N3
Molecular Weight381.52 g/mol
Exact Mass381.22
IUPAC Name3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole
SMILESCc1cccc(C)c1-n1c(-c2cccc(-c3ccccc3)c2)nnc1C(C)(C)C
InChIInChI=1S/C26H27N3/c1-18-11-9-12-19(2)23(18)29-24(27-28-25(29)26(3,4)5)22-16-10-15-21(17-22)20-13-7-6-8-14-20/h6-17H,1-5H3
InChIKeyYKRFHIJWCUHPBK-UHFFFAOYSA-N
XLogP6.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 118544178
2-tert-butyl-5-[5-tert-butyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]pyrimidine
CID 118880322
3-[3-(4-tert-butylphenyl)phenyl]-4-(2-methyl-4-phenylphenyl)-5-(2-phenylpropan-2-yl)-1,2,4-triazole
CID 164927700
4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-phenylphenyl)-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-triazole
CID 131973989
3,4-bis(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole
CID 140615503
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
3-chloro-4-(2-chloro-6-methylphenyl)-5-phenyl-1,2,4-triazole
CID 66253948
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
CID 165006736
3-methyl-2-(3-phenylphenyl)pyridine
CID 58975820
4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
CID 131973940
1-(2,6-dimethyl-4-phenylphenyl)-2-[3-(3,5-diphenylphenyl)phenyl]-5-(3-ethylpentan-3-yl)imidazole
CID 164738565

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole (CID 118544171) is 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole is Cc1cccc(C)c1-n1c(-c2cccc(-c3ccccc3)c2)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole?
The InChIKey is YKRFHIJWCUHPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3/c1-18-11-9-12-19(2)23(18)29-24(27-28-25(29)26(3,4)5)22-16-10-15-21(17-22)20-13-7-6-8-14-20/h6-17H,1-5H3.
What are the key properties of 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole?
3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole has a molecular weight of 381.52 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 118544171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).