4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C20H19BrN8O3 — CID 135479387

IUPAC4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C20H19BrN8O3/c21-14-3-8-17(30)13(11-14)12-22-27-19-24-18(25-20(26-19)28-9-1-2-10-28)23-15-4-6-16(7-5-15)29(31)32/h3-8,11-12,30H,1-2,9-10H2,(H2,23,24,25,26,27)/b22-12+
InChIKeyHVKKYMGSHFRVKB-WSDLNYQXSA-N
MW499.33 g/mol
LogP4.04
Rot. Bonds7

About 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135479387) has the molecular formula C20H19BrN8O3 and a molecular weight of 499.33 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135479387
Molecular FormulaC20H19BrN8O3
Molecular Weight499.33 g/mol
Exact Mass498.08
IUPAC Name4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C20H19BrN8O3/c21-14-3-8-17(30)13(11-14)12-22-27-19-24-18(25-20(26-19)28-9-1-2-10-28)23-15-4-6-16(7-5-15)29(31)32/h3-8,11-12,30H,1-2,9-10H2,(H2,23,24,25,26,27)/b22-12+
InChIKeyHVKKYMGSHFRVKB-WSDLNYQXSA-N
XLogP4.04
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.33
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479383
2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3107517
4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3939721
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 136717885
2-[[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3562048
2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135416283
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135479387) is 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is HVKKYMGSHFRVKB-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19BrN8O3/c21-14-3-8-17(30)13(11-14)12-22-27-19-24-18(25-20(26-19)28-9-1-2-10-28)23-15-4-6-16(7-5-15)29(31)32/h3-8,11-12,30H,1-2,9-10H2,(H2,23,24,25,26,27)/b22-12+.
What are the key properties of 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 499.33 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135479387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).