1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C18H17N5O4 — CID 2275373

IUPAC1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=Nn1cnnc1
InChIInChI=1S/C18H17N5O4/c1-14-4-2-3-5-17(14)26-8-9-27-18-7-6-16(23(24)25)10-15(18)11-21-22-12-19-20-13-22/h2-7,10-13H,8-9H2,1H3
InChIKeyPUAJMJDQNUKXNA-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.83
Rot. Bonds8

About 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 2275373) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID2275373
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=Nn1cnnc1
InChIInChI=1S/C18H17N5O4/c1-14-4-2-3-5-17(14)26-8-9-27-18-7-6-16(23(24)25)10-15(18)11-21-22-12-19-20-13-22/h2-7,10-13H,8-9H2,1H3
InChIKeyPUAJMJDQNUKXNA-UHFFFAOYSA-N
XLogP2.83
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4613385
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2311769
(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
3-methyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4640946
3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3607273
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 136759510
1-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2226105
(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381196
1-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2274500
ethyl (E)-2-cyano-3-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 7263616
2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
CID 4109780

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 2275373) is 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=Nn1cnnc1.
What is the InChIKey of 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is PUAJMJDQNUKXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-14-4-2-3-5-17(14)26-8-9-27-18-7-6-16(23(24)25)10-15(18)11-21-22-12-19-20-13-22/h2-7,10-13H,8-9H2,1H3.
What are the key properties of 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 367.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 2275373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).