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

C11H10N4O2S — CID 6899582

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nncn1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10N4O2S/c1-18-11-14-12-6-15(11)13-5-8-2-3-9-10(4-8)17-7-16-9/h2-6H,7H2,1H3/b13-5+
InChIKeyQRBSOYIIOSNECT-WLRTZDKTSA-N
MW262.29 g/mol
LogP1.61
Rot. Bonds3

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

(E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 6899582) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID6899582
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nncn1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10N4O2S/c1-18-11-14-12-6-15(11)13-5-8-2-3-9-10(4-8)17-7-16-9/h2-6H,7H2,1H3/b13-5+
InChIKeyQRBSOYIIOSNECT-WLRTZDKTSA-N
XLogP1.61
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5338675
N-[(E)-(4-methoxyphenyl)methylidene]-3-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 6882260
2-({4-[(3,4-dimethoxybenzylidene)amino]-4H-1,2,4-triazol-3-yl}thio)ethanol
CID 6897966
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
(E)-N-(4-ethoxy-3-methoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 6858880
N-(3,4-Dimethoxybenzylidene)-3-(ethylthio)-4H-1,2,4-triazol-4-amine
CID 5345086
(E)-1-(3-ethoxy-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 156018777
N-[(Z)-(3,4-dimethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5332308
6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 623944
N-[(E)-(3,4-dimethoxyphenyl)methylidene]-3-(methylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 5343382

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 6899582) is (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CSc1nncn1/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is QRBSOYIIOSNECT-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-18-11-14-12-6-15(11)13-5-8-2-3-9-10(4-8)17-7-16-9/h2-6H,7H2,1H3/b13-5+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 262.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6899582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).