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

C10H8N4O2 — CID 5338675

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C10H8N4O2/c1-2-9-10(16-7-15-9)3-8(1)4-13-14-5-11-12-6-14/h1-6H,7H2/b13-4+
InChIKeyJWJCLWJMCDPESU-YIXHJXPBSA-N
MW216.20 g/mol
LogP0.89
Rot. Bonds2

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

(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5338675) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5338675
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C10H8N4O2/c1-2-9-10(16-7-15-9)3-8(1)4-13-14-5-11-12-6-14/h1-6H,7H2/b13-4+
InChIKeyJWJCLWJMCDPESU-YIXHJXPBSA-N
XLogP0.89
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
Acetic acid 4-[(4-amino-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenyl ester
CID 56642963
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazole
CID 650409
N-[(E)-(3-ethoxy-4-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350331
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858398
(E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 6899582
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
2-methoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenyl dimethylcarbamate
CID 9555288
1,2,4-Triazole, 4-(3,4,5-trimethoxybenzylidenamino)-
CID 5332250
(E)-N-(4-ethoxy-3-methoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 6858880

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5338675) is (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine is C(=N/n1cnnc1)\c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is JWJCLWJMCDPESU-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H8N4O2/c1-2-9-10(16-7-15-9)3-8(1)4-13-14-5-11-12-6-14/h1-6H,7H2/b13-4+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 216.20 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5338675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).