(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine

C14H16N4OS — CID 6869610

IUPAC(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine
SMILESC=C(C)CSc1nncn1/N=C/c1ccc(OC)cc1
InChIInChI=1S/C14H16N4OS/c1-11(2)9-20-14-17-15-10-18(14)16-8-12-4-6-13(19-3)7-5-12/h4-8,10H,1,9H2,2-3H3/b16-8+
InChIKeyWPTCXMMAUXKQBK-LZYBPNLTSA-N
MW288.38 g/mol
LogP2.84
Rot. Bonds6

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

(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 6869610) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine
PubChem CID6869610
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine
SMILESC=C(C)CSc1nncn1/N=C/c1ccc(OC)cc1
InChIInChI=1S/C14H16N4OS/c1-11(2)9-20-14-17-15-10-18(14)16-8-12-4-6-13(19-3)7-5-12/h4-8,10H,1,9H2,2-3H3/b16-8+
InChIKeyWPTCXMMAUXKQBK-LZYBPNLTSA-N
XLogP2.84
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.84
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
3-[(4-butoxybenzyl)thio]-4H-1,2,4-triazole
CID 572406
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-(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
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-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine (CID 6869610) is (E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine is C=C(C)CSc1nncn1/N=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is WPTCXMMAUXKQBK-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-11(2)9-20-14-17-15-10-18(14)16-8-12-4-6-13(19-3)7-5-12/h4-8,10H,1,9H2,2-3H3/b16-8+.
What are the key properties of (E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine?
(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 288.38 g/mol, XLogP of 2.84, 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-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6869610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).