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

C22H27N3 — CID 158282021

IUPAC3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
SMILESCCCCc1nnc(-c2cccc(C)c2)n1-c1c(C)cc(C)cc1C
InChIInChI=1S/C22H27N3/c1-6-7-11-20-23-24-22(19-10-8-9-15(2)14-19)25(20)21-17(4)12-16(3)13-18(21)5/h8-10,12-14H,6-7,11H2,1-5H3
InChIKeyPFSOVGUDBLNIAC-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.51
Rot. Bonds5

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

3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole (PubChem CID 158282021) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
PubChem CID158282021
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
SMILESCCCCc1nnc(-c2cccc(C)c2)n1-c1c(C)cc(C)cc1C
InChIInChI=1S/C22H27N3/c1-6-7-11-20-23-24-22(19-10-8-9-15(2)14-19)25(20)21-17(4)12-16(3)13-18(21)5/h8-10,12-14H,6-7,11H2,1-5H3
InChIKeyPFSOVGUDBLNIAC-UHFFFAOYSA-N
XLogP5.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 142358483
3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 118544178
3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 142257378
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
3-(3-ethylphenyl)-5-(4-hexyl-2,6-dimethylphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 131974038
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593445
1-butyl-2-(3-methylphenyl)benzene
CID 174352877
[2-(3-ethyl-5-phenyl-1,2,4-triazol-4-yl)-3-methylphenyl]phosphane
CID 146429697
3,4-bis(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole
CID 140615503
2-butyl-1,3,5-trimethylbenzene
CID 527298
ethane;pentane;1,3-xylene
CID 142052962

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole (CID 158282021) is 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole is CCCCc1nnc(-c2cccc(C)c2)n1-c1c(C)cc(C)cc1C.
What is the InChIKey of 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The InChIKey is PFSOVGUDBLNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-6-7-11-20-23-24-22(19-10-8-9-15(2)14-19)25(20)21-17(4)12-16(3)13-18(21)5/h8-10,12-14H,6-7,11H2,1-5H3.
What are the key properties of 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole?
3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole has a molecular weight of 333.48 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 158282021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).