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

C9H7N5O2 — CID 6858565

IUPAC(E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C9H7N5O2/c15-14(16)9-3-1-8(2-4-9)5-12-13-6-10-11-7-13/h1-7H/b12-5+
InChIKeyIMKCCYNECUHUSO-LFYBBSHMSA-N
MW217.19 g/mol
LogP1.07
Rot. Bonds3

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

(E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858565) has the molecular formula C9H7N5O2 and a molecular weight of 217.19 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858565
Molecular FormulaC9H7N5O2
Molecular Weight217.19 g/mol
Exact Mass217.06
IUPAC Name(E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C9H7N5O2/c15-14(16)9-3-1-8(2-4-9)5-12-13-6-10-11-7-13/h1-7H/b12-5+
InChIKeyIMKCCYNECUHUSO-LFYBBSHMSA-N
XLogP1.07
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 51.07
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-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6858565) is (E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is IMKCCYNECUHUSO-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H7N5O2/c15-14(16)9-3-1-8(2-4-9)5-12-13-6-10-11-7-13/h1-7H/b12-5+.
What are the key properties of (E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 217.19 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).