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

C21H25N3 — CID 118544178

IUPAC3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(C(C)(C)C)n2-c2c(C)cccc2C)c1
InChIInChI=1S/C21H25N3/c1-14-9-7-12-17(13-14)19-22-23-20(21(4,5)6)24(19)18-15(2)10-8-11-16(18)3/h7-13H,1-6H3
InChIKeyKPOYQAXLRASFRQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.16
Rot. Bonds2

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

3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole (PubChem CID 118544178) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
PubChem CID118544178
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(C(C)(C)C)n2-c2c(C)cccc2C)c1
InChIInChI=1S/C21H25N3/c1-14-9-7-12-17(13-14)19-22-23-20(21(4,5)6)24(19)18-15(2)10-8-11-16(18)3/h7-13H,1-6H3
InChIKeyKPOYQAXLRASFRQ-UHFFFAOYSA-N
XLogP5.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
1-(4-Methylphenyl)-5-(3-methylphenyl)-1,2,3,4-tetraazole
CID 855892
1-(2-Methylphenyl)-5-phenyl-1H-tetrazole
CID 2054464
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
8-Acetylenyl-1-methyl-6-phenyl-4h-s-triazolo[4,3-a][1,4]benzodiazepine
CID 21930934
(4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 59535580
1H-1,2,4-Triazole, 1,3,5-triphenyl-
CID 563249
3,4-Diphenyl-4H-1,2,4-triazole
CID 5199040
1-(2-Methyl-6-propan-2-ylphenyl)-5-phenyltetrazole
CID 872287
1,5-bis(3-methylphenyl)-1H-1,2,3,4-tetraazole
CID 1474273

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole (CID 118544178) is 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(C(C)(C)C)n2-c2c(C)cccc2C)c1.
What is the InChIKey of 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is KPOYQAXLRASFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-14-9-7-12-17(13-14)19-22-23-20(21(4,5)6)24(19)18-15(2)10-8-11-16(18)3/h7-13H,1-6H3.
What are the key properties of 3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole?
3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 319.45 g/mol, XLogP of 5.16, 2 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-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 118544178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).