1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

C10H9N5O3 — CID 3943394

IUPAC1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(C=Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-18-10-3-2-8(4-9(10)15(16)17)5-13-14-6-11-12-7-14/h2-7H,1H3
InChIKeyHMNKZRDJYHHACS-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.08
Rot. Bonds4

About 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 3943394) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID3943394
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(C=Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-18-10-3-2-8(4-9(10)15(16)17)5-13-14-6-11-12-7-14/h2-7H,1H3
InChIKeyHMNKZRDJYHHACS-UHFFFAOYSA-N
XLogP1.08
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741
1-(3-chloro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 4535842
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1367642
4-methoxy-3-nitrobenzaldehyde
CID 700608
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine
CID 5350246
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 3943394) is 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is COc1ccc(C=Nn2cnnc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is HMNKZRDJYHHACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-18-10-3-2-8(4-9(10)15(16)17)5-13-14-6-11-12-7-14/h2-7H,1H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 247.21 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 3943394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).