5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol

C9H7N5O3 — CID 136759510

IUPAC5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/C=N\n2cnnc2)c(O)c1
InChIInChI=1S/C9H7N5O3/c15-9-3-8(14(16)17)2-1-7(9)4-12-13-5-10-11-6-13/h1-6,15H/b12-4-
InChIKeyCXBZRLNVUXNGDA-QCDXTXTGSA-N
MW233.19 g/mol
LogP0.77
Rot. Bonds3

About 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol

5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 136759510) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID136759510
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/C=N\n2cnnc2)c(O)c1
InChIInChI=1S/C9H7N5O3/c15-9-3-8(14(16)17)2-1-7(9)4-12-13-5-10-11-6-13/h1-6,15H/b12-4-
InChIKeyCXBZRLNVUXNGDA-QCDXTXTGSA-N
XLogP0.77
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2311769
(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381196
2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol
CID 135548956
4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135421623
4-bromo-2-nitro-6-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135562926
1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4613385
1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2275373
5-nitro-2-(2-nitroethenyl)phenol
CID 131538239
(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124529988

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol (CID 136759510) is 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol is O=[N+]([O-])c1ccc(/C=N\n2cnnc2)c(O)c1.
What is the InChIKey of 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is CXBZRLNVUXNGDA-QCDXTXTGSA-N. The full InChI is InChI=1S/C9H7N5O3/c15-9-3-8(14(16)17)2-1-7(9)4-12-13-5-10-11-6-13/h1-6,15H/b12-4-.
What are the key properties of 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol?
5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 233.19 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 136759510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).