4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol

C9H9N7O3 — CID 137069778

IUPAC4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
SMILESNn1cnnc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N7O3/c10-15-5-12-14-9(15)13-11-4-6-1-2-8(17)7(3-6)16(18)19/h1-5,17H,10H2,(H,13,14)/b11-4+
InChIKeyBBPLQIQQBCPXHL-NYYWCZLTSA-N
MW263.22 g/mol
LogP0.05
Rot. Bonds4

About 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol

4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol (PubChem CID 137069778) has the molecular formula C9H9N7O3 and a molecular weight of 263.22 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
PubChem CID137069778
Molecular FormulaC9H9N7O3
Molecular Weight263.22 g/mol
Exact Mass263.08
IUPAC Name4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
SMILESNn1cnnc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N7O3/c10-15-5-12-14-9(15)13-11-4-6-1-2-8(17)7(3-6)16(18)19/h1-5,17H,10H2,(H,13,14)/b11-4+
InChIKeyBBPLQIQQBCPXHL-NYYWCZLTSA-N
XLogP0.05
TPSA144.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 51682471
4-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4296551
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenol
CID 137089110
1,2-bis[(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137255813
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 171980587
4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135583629
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171700457
2-nitro-4-[(E)-(1,3-thiazol-2-ylhydrazinylidene)methyl]phenol
CID 135570869
4-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol
CID 177469296
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 136704830

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol?
The IUPAC name of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol (CID 137069778) is 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol.
What is the SMILES notation for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol?
The canonical SMILES for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol is Nn1cnnc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol?
The InChIKey is BBPLQIQQBCPXHL-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H9N7O3/c10-15-5-12-14-9(15)13-11-4-6-1-2-8(17)7(3-6)16(18)19/h1-5,17H,10H2,(H,13,14)/b11-4+.
What are the key properties of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol?
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol has a molecular weight of 263.22 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol is sourced from PubChem (CID 137069778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).