3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole

C31H29N3 — CID 20594887

IUPAC3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(-c3ccc(-c4ccccc4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H29N3/c1-22-10-20-28(21-11-22)34-29(25-14-12-24(13-15-25)23-8-6-5-7-9-23)32-33-30(34)26-16-18-27(19-17-26)31(2,3)4/h5-21H,1-4H3
InChIKeyPDZGNXCGPZDEEK-UHFFFAOYSA-N
MW443.59 g/mol
LogP7.87
Rot. Bonds4

About 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole

3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 20594887) has the molecular formula C31H29N3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID20594887
Molecular FormulaC31H29N3
Molecular Weight443.59 g/mol
Exact Mass443.24
IUPAC Name3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(-c3ccc(-c4ccccc4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H29N3/c1-22-10-20-28(21-11-22)34-29(25-14-12-24(13-15-25)23-8-6-5-7-9-23)32-33-30(34)26-16-18-27(19-17-26)31(2,3)4/h5-21H,1-4H3
InChIKeyPDZGNXCGPZDEEK-UHFFFAOYSA-N
XLogP7.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-(4-ethylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
CID 157458511
3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 163971266
9-[4-(4-tert-butylphenyl)phenyl]-2-(4-methylphenyl)-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170073064
3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
CID 59266205
3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole
CID 58489447
9-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]carbazole;9-[4-[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]carbazole;9-[4-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]carbazole;9-[4-[4-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]phenyl]carbazole
CID 158512699
[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane
CID 76683684
4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline
CID 102173771
2-phenyl-5-[4-[3-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-4-yl]phenyl]-1,3,4-oxadiazole
CID 58692859

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole (CID 20594887) is 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(-c3ccc(-c4ccccc4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is PDZGNXCGPZDEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3/c1-22-10-20-28(21-11-22)34-29(25-14-12-24(13-15-25)23-8-6-5-7-9-23)32-33-30(34)26-16-18-27(19-17-26)31(2,3)4/h5-21H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 443.59 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 20594887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).