4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol

C11H11N5O3 — CID 136832238

IUPAC4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
SMILESCc1nnc(C)n1N=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O3/c1-7-13-14-8(2)15(7)12-6-9-3-4-11(17)10(5-9)16(18)19/h3-6,17H,1-2H3
InChIKeyDINRATZYVADUBV-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.39
Rot. Bonds3

About 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol

4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol (PubChem CID 136832238) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
PubChem CID136832238
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
SMILESCc1nnc(C)n1N=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O3/c1-7-13-14-8(2)15(7)12-6-9-3-4-11(17)10(5-9)16(18)19/h3-6,17H,1-2H3
InChIKeyDINRATZYVADUBV-UHFFFAOYSA-N
XLogP1.39
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(Z)-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136874144
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786793
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
CID 3618069
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733376
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954
3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135749537
4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
CID 137080578
4-[(3,4-dimethylphenyl)iminomethyl]-2-nitrophenol
CID 137171984
4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135583629
4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
CID 135667341
4-hydroxy-3-nitrobenzaldehyde
CID 18169

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol?
The IUPAC name of 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol (CID 136832238) is 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol?
The canonical SMILES for 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol is Cc1nnc(C)n1N=Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol?
The InChIKey is DINRATZYVADUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-7-13-14-8(2)15(7)12-6-9-3-4-11(17)10(5-9)16(18)19/h3-6,17H,1-2H3.
What are the key properties of 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol?
4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol has a molecular weight of 261.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol is sourced from PubChem (CID 136832238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).