4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

C10H9N5O3 — CID 135421623

IUPAC4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCc1cc(/C=N/n2cnnc2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O3/c1-7-2-8(4-13-14-5-11-12-6-14)10(16)9(3-7)15(17)18/h2-6,16H,1H3/b13-4+
InChIKeySMUYMBZSRSAOJA-YIXHJXPBSA-N
MW247.21 g/mol
LogP1.08
Rot. Bonds3

About 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135421623) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135421623
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCc1cc(/C=N/n2cnnc2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O3/c1-7-2-8(4-13-14-5-11-12-6-14)10(16)9(3-7)15(17)18/h2-6,16H,1H3/b13-4+
InChIKeySMUYMBZSRSAOJA-YIXHJXPBSA-N
XLogP1.08
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.08
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

4-bromo-2-nitro-6-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135562926
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 793810
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol
CID 1421237
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5393185
2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135421623) is 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is Cc1cc(/C=N/n2cnnc2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is SMUYMBZSRSAOJA-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-7-2-8(4-13-14-5-11-12-6-14)10(16)9(3-7)15(17)18/h2-6,16H,1H3/b13-4+.
What are the key properties of 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 247.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135421623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).