3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole

C22H27N3 — CID 140771991

IUPAC3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)nn1C
InChIInChI=1S/C22H27N3/c1-6-7-20-23-21(24-25(20)5)18-10-8-16(9-11-18)17-12-14-19(15-13-17)22(2,3)4/h8-15H,6-7H2,1-5H3
InChIKeyARDHSAXHZSSJRB-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.40
Rot. Bonds4

About 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole

3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole (PubChem CID 140771991) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole
PubChem CID140771991
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)nn1C
InChIInChI=1S/C22H27N3/c1-6-7-20-23-21(24-25(20)5)18-10-8-16(9-11-18)17-12-14-19(15-13-17)22(2,3)4/h8-15H,6-7H2,1-5H3
InChIKeyARDHSAXHZSSJRB-UHFFFAOYSA-N
XLogP5.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140803248
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
CID 140803268
5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole
CID 145332585
1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole
CID 130317736
2-methyl-1-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)propan-2-amine
CID 64672697
N-methyl-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanamine
CID 62734128
[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine
CID 82487224
2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 157442552
(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methanamine
CID 62732620
4-methyl-N-[2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)ethyl]aniline
CID 62722497
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
2-(4-tert-butylphenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 82566407

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole (CID 140771991) is 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole is CCCc1nc(-c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)nn1C.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole?
The InChIKey is ARDHSAXHZSSJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-6-7-20-23-21(24-25(20)5)18-10-8-16(9-11-18)17-12-14-19(15-13-17)22(2,3)4/h8-15H,6-7H2,1-5H3.
What are the key properties of 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole?
3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole has a molecular weight of 333.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 140771991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).