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

C11H11N5O2 — CID 5337540

IUPAC(E)-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-KPKJPENVSA-N
MW245.24 g/mol
LogP1.69
Rot. Bonds3

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

(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine (PubChem CID 5337540) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine
PubChem CID5337540
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name(E)-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-KPKJPENVSA-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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Related Compounds

4-(3-Nitrobenzylideneamino)-4H-1,2,4-triazole
CID 6858420
1H-1,2,4-Triazole, 5-methyl-1-(4-nitrophenyl)-3-phenyl-
CID 821736
5-(3-Nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3089590
3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2326909
5-(3-Nitrophenyl)-1H-1,2,4-triazole
CID 11789983
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
(Z)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acrylonitrile
CID 12005923
3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3507671
4-nitrobenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 9582306
(2E)-3-(3-Nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-A]azepin-3-YL)-2-propenenitrile
CID 5896271
3-Ethyl-6-(3-nitro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 16682277

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine?
The IUPAC name of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine (CID 5337540) is (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine?
The canonical SMILES for (E)-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 (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine?
The InChIKey is VETJYUVSYKWIIH-KPKJPENVSA-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 (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine?
(E)-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 (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 5337540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).