3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole

C24H23N3 — CID 141231494

IUPAC3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2ncn(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C24H23N3/c1-24(2,3)21-13-9-20(10-14-21)23-25-17-27(26-23)22-15-11-19(12-16-22)18-7-5-4-6-8-18/h4-17H,1-3H3
InChIKeyAAVZHVHLVKOSQK-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.90
Rot. Bonds3

About 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole

3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 141231494) has the molecular formula C24H23N3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole
PubChem CID141231494
Molecular FormulaC24H23N3
Molecular Weight353.47 g/mol
Exact Mass353.19
IUPAC Name3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2ncn(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C24H23N3/c1-24(2,3)21-13-9-20(10-14-21)23-25-17-27(26-23)22-15-11-19(12-16-22)18-7-5-4-6-8-18/h4-17H,1-3H3
InChIKeyAAVZHVHLVKOSQK-UHFFFAOYSA-N
XLogP5.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
CID 86633385
4,6-diphenyl-2-[6-[4-(1-phenyl-1,2,4-triazol-3-yl)phenyl]naphthalen-2-yl]pyrimidine
CID 129256990
N-(4-tert-butylphenyl)-1-phenyl-N-(1-phenyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine
CID 59661149
4-(4-tert-butylphenyl)-5-phenyl-1-(4-phenylphenyl)triazole
CID 67378200
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
1-(4-tert-butylphenyl)-4-phenylimidazole
CID 174700905
9-[4-[5-(4-tert-butylphenyl)-3-phenyl-1,2,4-triazol-1-yl]phenyl]carbazole
CID 59500034
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 67334150
2,4-diphenyl-6-[4-[2-[4-(4-phenylphenyl)phenyl]propan-2-yl]phenyl]-1,3,5-triazine
CID 121315550
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole (CID 141231494) is 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole is CC(C)(C)c1ccc(-c2ncn(-c3ccc(-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is AAVZHVHLVKOSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3/c1-24(2,3)21-13-9-20(10-14-21)23-25-17-27(26-23)22-15-11-19(12-16-22)18-7-5-4-6-8-18/h4-17H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole?
3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 353.47 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 141231494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).