2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol

C13H16N4O3S — CID 6897966

IUPAC2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESCOc1ccc(/C=N/n2cnnc2SCCO)cc1OC
InChIInChI=1S/C13H16N4O3S/c1-19-11-4-3-10(7-12(11)20-2)8-15-17-9-14-16-13(17)21-6-5-18/h3-4,7-9,18H,5-6H2,1-2H3/b15-8+
InChIKeyJEENNWIZYUUBPC-OVCLIPMQSA-N
MW308.36 g/mol
LogP1.26
Rot. Bonds7

About 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol

2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol (PubChem CID 6897966) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol
PubChem CID6897966
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESCOc1ccc(/C=N/n2cnnc2SCCO)cc1OC
InChIInChI=1S/C13H16N4O3S/c1-19-11-4-3-10(7-12(11)20-2)8-15-17-9-14-16-13(17)21-6-5-18/h3-4,7-9,18H,5-6H2,1-2H3/b15-8+
InChIKeyJEENNWIZYUUBPC-OVCLIPMQSA-N
XLogP1.26
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
N-(3-methoxy-4-{2-[(4-methylphenyl)thio]ethoxy}benzylidene)-4H-1,2,4-triazol-4-amine
CID 5349351
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
N-[(E)-(4-methoxyphenyl)methylidene]-3-[(2-methylprop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 6869610
N'-{(E)-[4-(benzyloxy)-3-ethoxyphenyl]methylidene}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 6881487
N-[(E)-(4-methoxyphenyl)methylidene]-3-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 6882260
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol (CID 6897966) is 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol is COc1ccc(/C=N/n2cnnc2SCCO)cc1OC.
What is the InChIKey of 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The InChIKey is JEENNWIZYUUBPC-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-19-11-4-3-10(7-12(11)20-2)8-15-17-9-14-16-13(17)21-6-5-18/h3-4,7-9,18H,5-6H2,1-2H3/b15-8+.
What are the key properties of 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol?
2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol has a molecular weight of 308.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 6897966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).