2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol

C21H19BrN8O — CID 3280027

IUPAC2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
SMILESCc1cc(C)n(-c2nc(NN=Cc3cc(Br)ccc3O)nc(Nc3ccccc3)n2)n1
InChIInChI=1S/C21H19BrN8O/c1-13-10-14(2)30(29-13)21-26-19(24-17-6-4-3-5-7-17)25-20(27-21)28-23-12-15-11-16(22)8-9-18(15)31/h3-12,31H,1-2H3,(H2,24,25,26,27,28)
InChIKeyLGDBERAGTCUTJY-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.33
Rot. Bonds6

About 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol

2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol (PubChem CID 3280027) has the molecular formula C21H19BrN8O and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
PubChem CID3280027
Molecular FormulaC21H19BrN8O
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
SMILESCc1cc(C)n(-c2nc(NN=Cc3cc(Br)ccc3O)nc(Nc3ccccc3)n2)n1
InChIInChI=1S/C21H19BrN8O/c1-13-10-14(2)30(29-13)21-26-19(24-17-6-4-3-5-7-17)25-20(27-21)28-23-12-15-11-16(22)8-9-18(15)31/h3-12,31H,1-2H3,(H2,24,25,26,27,28)
InChIKeyLGDBERAGTCUTJY-UHFFFAOYSA-N
XLogP4.33
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol
CID 3333661
4-bromo-2-[(E)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135606939
4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 136915692
2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 136700611
4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136919857
2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
CID 135615119
4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 6816895
2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 5203294
6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6076538
4-chloro-2-[(Z)-[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135910493
4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 137084979
4-bromo-2-[(Z)-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135909987

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol?
The IUPAC name of 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol (CID 3280027) is 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol.
What is the SMILES notation for 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol?
The canonical SMILES for 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol is Cc1cc(C)n(-c2nc(NN=Cc3cc(Br)ccc3O)nc(Nc3ccccc3)n2)n1.
What is the InChIKey of 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol?
The InChIKey is LGDBERAGTCUTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN8O/c1-13-10-14(2)30(29-13)21-26-19(24-17-6-4-3-5-7-17)25-20(27-21)28-23-12-15-11-16(22)8-9-18(15)31/h3-12,31H,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol?
2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol has a molecular weight of 479.34 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol is sourced from PubChem (CID 3280027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).