(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine

C13H14N4OS — CID 6882260

IUPAC(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESC=CCSc1nncn1/N=C/c1ccc(OC)cc1
InChIInChI=1S/C13H14N4OS/c1-3-8-19-13-16-14-10-17(13)15-9-11-4-6-12(18-2)7-5-11/h3-7,9-10H,1,8H2,2H3/b15-9+
InChIKeyVMCBRVRDYZAYNS-OQLLNIDSSA-N
MW274.35 g/mol
LogP2.45
Rot. Bonds6

About (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine

(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 6882260) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID6882260
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESC=CCSc1nncn1/N=C/c1ccc(OC)cc1
InChIInChI=1S/C13H14N4OS/c1-3-8-19-13-16-14-10-17(13)15-9-11-4-6-12(18-2)7-5-11/h3-7,9-10H,1,8H2,2H3/b15-9+
InChIKeyVMCBRVRDYZAYNS-OQLLNIDSSA-N
XLogP2.45
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Fluoro-4-methoxy-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 587511
5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole
CID 720484
6-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 621309
3-[(3-fluoro-4-methoxybenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 947437
3-[(4-propoxybenzyl)thio]-4H-1,2,4-triazole
CID 1958182
3-[4-((1E)-2-(1,2,4-triazol-4-yl)-2-azavinyl)phenoxy]thietane
CID 5341486
(NE)-N-[(4-Ethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6858418
N-[(E)-(4-methoxyphenyl)methylidene]-3-[(2-methylprop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 6869610
2-({4-[(3,4-dimethoxybenzylidene)amino]-4H-1,2,4-triazol-3-yl}thio)ethanol
CID 6897966
(E)-1-(1,3-benzodioxol-5-yl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 6899582
4H-1,2,4-Triazol-4-amine, N-[(2-methoxyphenyl)methylene]-
CID 5337603
4-Methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 2128635

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 6882260) is (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine is C=CCSc1nncn1/N=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is VMCBRVRDYZAYNS-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-3-8-19-13-16-14-10-17(13)15-9-11-4-6-12(18-2)7-5-11/h3-7,9-10H,1,8H2,2H3/b15-9+.
What are the key properties of (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 274.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6882260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).