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

C21H27N3 — CID 22956556

IUPAC4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole
SMILESCC(C)c1cccc(C(C)C)c1N1CN(C)N=C1c1ccccc1
InChIInChI=1S/C21H27N3/c1-15(2)18-12-9-13-19(16(3)4)20(18)24-14-23(5)22-21(24)17-10-7-6-8-11-17/h6-13,15-16H,14H2,1-5H3
InChIKeyYUYRRZOZZXFMTD-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.00
Rot. Bonds4

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

4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole (PubChem CID 22956556) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole
PubChem CID22956556
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole
SMILESCC(C)c1cccc(C(C)C)c1N1CN(C)N=C1c1ccccc1
InChIInChI=1S/C21H27N3/c1-15(2)18-12-9-13-19(16(3)4)20(18)24-14-23(5)22-21(24)17-10-7-6-8-11-17/h6-13,15-16H,14H2,1-5H3
InChIKeyYUYRRZOZZXFMTD-UHFFFAOYSA-N
XLogP5.00
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597
CID 177432688
CID 177432688
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine-2-selone
CID 102228013
1-(2,4-dimethyl-3-pyridinyl)-3-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazole
CID 118444759
CID 13095213
CID 13095213
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole
CID 90190715
4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole
CID 159633968
1,4-dimethyl-3,6-diphenyl-1,2,4,5-tetrazine
CID 621971
1-[2,6-di(propan-2-yl)phenyl]-2H-quinoline
CID 141304439
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole?
The IUPAC name of 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole (CID 22956556) is 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole?
The canonical SMILES for 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole is CC(C)c1cccc(C(C)C)c1N1CN(C)N=C1c1ccccc1.
What is the InChIKey of 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole?
The InChIKey is YUYRRZOZZXFMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-15(2)18-12-9-13-19(16(3)4)20(18)24-14-23(5)22-21(24)17-10-7-6-8-11-17/h6-13,15-16H,14H2,1-5H3.
What are the key properties of 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole?
4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole has a molecular weight of 321.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole is sourced from PubChem (CID 22956556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).