4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline

C33H26N4 — CID 59500022

IUPAC4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline
SMILESCc1ccc(-c2nc(-c3ccccc3)nn2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H26N4/c1-25-17-19-27(20-18-25)33-34-32(26-11-5-2-6-12-26)35-37(33)31-23-21-30(22-24-31)36(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3
InChIKeyWHOHOHMLYWBVJG-UHFFFAOYSA-N
MW478.60 g/mol
LogP8.38
Rot. Bonds6

About 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline

4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline (PubChem CID 59500022) has the molecular formula C33H26N4 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline
PubChem CID59500022
Molecular FormulaC33H26N4
Molecular Weight478.60 g/mol
Exact Mass478.22
IUPAC Name4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline
SMILESCc1ccc(-c2nc(-c3ccccc3)nn2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H26N4/c1-25-17-19-27(20-18-25)33-34-32(26-11-5-2-6-12-26)35-37(33)31-23-21-30(22-24-31)36(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3
InChIKeyWHOHOHMLYWBVJG-UHFFFAOYSA-N
XLogP8.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-N,4-diphenylaniline
CID 59499881
N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59501284
N,N-diphenyl-4-[3-phenyl-5-(3-phenylphenyl)-1,2,4-triazol-1-yl]aniline
CID 59499896
N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-N,4-diphenylaniline;N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-4-naphthalen-1-yl-N-phenylaniline;N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-4-naphthalen-2-yl-N-phenylaniline;N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-N-phenyl-4-(2,4,6-trimethylphenyl)aniline
CID 161386280
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-methyl-N-phenylaniline
CID 59499972
1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole
CID 89201714
5-[4-(1,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-ethylphenazine
CID 121244864
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenylaniline
CID 130353169
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline (CID 59500022) is 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline is Cc1ccc(-c2nc(-c3ccccc3)nn2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline?
The InChIKey is WHOHOHMLYWBVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4/c1-25-17-19-27(20-18-25)33-34-32(26-11-5-2-6-12-26)35-37(33)31-23-21-30(22-24-31)36(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3.
What are the key properties of 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline?
4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline has a molecular weight of 478.60 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline is sourced from PubChem (CID 59500022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).