(Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine

C11H11N5O2 — CID 5402160

IUPAC(Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine
SMILESCc1nnc(C)n1/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O2/c1-8-13-14-9(2)15(8)12-7-10-4-3-5-11(6-10)16(17)18/h3-7H,1-2H3/b12-7-
InChIKeyVETJYUVSYKWIIH-GHXNOFRVSA-N
MW245.24 g/mol
LogP1.69
Rot. Bonds3

About (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine

(Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine (PubChem CID 5402160) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine
PubChem CID5402160
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name(Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine
SMILESCc1nnc(C)n1/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O2/c1-8-13-14-9(2)15(8)12-7-10-4-3-5-11(6-10)16(17)18/h3-7H,1-2H3/b12-7-
InChIKeyVETJYUVSYKWIIH-GHXNOFRVSA-N
XLogP1.69
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.69
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 (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine?
The IUPAC name of (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine (CID 5402160) is (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine?
The canonical SMILES for (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine is Cc1nnc(C)n1/N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine?
The InChIKey is VETJYUVSYKWIIH-GHXNOFRVSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-8-13-14-9(2)15(8)12-7-10-4-3-5-11(6-10)16(17)18/h3-7H,1-2H3/b12-7-.
What are the key properties of (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine?
(Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine has a molecular weight of 245.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 5402160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).