(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C12H13N5O2 — CID 5344291

IUPAC(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCC(C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-9(2)11-4-3-10(5-12(11)17(18)19)6-15-16-7-13-14-8-16/h3-9H,1-2H3/b15-6+
InChIKeyNJQSXAFLSMERCK-GIDUJCDVSA-N
MW259.27 g/mol
LogP2.19
Rot. Bonds4

About (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5344291) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5344291
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCC(C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-9(2)11-4-3-10(5-12(11)17(18)19)6-15-16-7-13-14-8-16/h3-9H,1-2H3/b15-6+
InChIKeyNJQSXAFLSMERCK-GIDUJCDVSA-N
XLogP2.19
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5344291) is (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is CC(C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is NJQSXAFLSMERCK-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-9(2)11-4-3-10(5-12(11)17(18)19)6-15-16-7-13-14-8-16/h3-9H,1-2H3/b15-6+.
What are the key properties of (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 259.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5344291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).