3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid

C23H19N7O2 — CID 3381171

IUPAC3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1cccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C23H19N7O2/c31-20(32)17-9-7-8-16(14-17)15-24-30-23-28-21(25-18-10-3-1-4-11-18)27-22(29-23)26-19-12-5-2-6-13-19/h1-15H,(H,31,32)(H3,25,26,27,28,29,30)
InChIKeyQPCRCAOUYNRAKZ-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.50
Rot. Bonds8

About 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid

3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid (PubChem CID 3381171) has the molecular formula C23H19N7O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
PubChem CID3381171
Molecular FormulaC23H19N7O2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC Name3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1cccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C23H19N7O2/c31-20(32)17-9-7-8-16(14-17)15-24-30-23-28-21(25-18-10-3-1-4-11-18)27-22(29-23)26-19-12-5-2-6-13-19/h1-15H,(H,31,32)(H3,25,26,27,28,29,30)
InChIKeyQPCRCAOUYNRAKZ-UHFFFAOYSA-N
XLogP4.50
TPSA124.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[(3-chlorophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092796
3-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 4675648
[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 5218934
2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4022763
2-N-[(Z)-benzylideneamino]-6-chloro-4-N-phenyl-1,3,5-triazine-2,4-diamine;ethane
CID 91073006
3-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzoic acid
CID 6110649
2-[3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024761
2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 85026567
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944
4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2861744
4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136919744
3-[[[6-anilino-2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976250

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid (CID 3381171) is 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid is O=C(O)c1cccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1.
What is the InChIKey of 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is QPCRCAOUYNRAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2/c31-20(32)17-9-7-8-16(14-17)15-24-30-23-28-21(25-18-10-3-1-4-11-18)27-22(29-23)26-19-12-5-2-6-13-19/h1-15H,(H,31,32)(H3,25,26,27,28,29,30).
What are the key properties of 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid?
3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 425.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 3381171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).