4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium

C16H23N4O2S+ — CID 7107084

IUPAC4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium
SMILESCOc1ccccc1-n1c(C)nnc1SCC[NH+]1CCOCC1
InChIInChI=1S/C16H22N4O2S/c1-13-17-18-16(23-12-9-19-7-10-22-11-8-19)20(13)14-5-3-4-6-15(14)21-2/h3-6H,7-12H2,1-2H3/p+1
InChIKeyOAKCBYHLYVTKDK-UHFFFAOYSA-O
MW335.45 g/mol
LogP0.59
Rot. Bonds6

About 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium

4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium (PubChem CID 7107084) has the molecular formula C16H23N4O2S+ and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium
PubChem CID7107084
Molecular FormulaC16H23N4O2S+
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium
SMILESCOc1ccccc1-n1c(C)nnc1SCC[NH+]1CCOCC1
InChIInChI=1S/C16H22N4O2S/c1-13-17-18-16(23-12-9-19-7-10-22-11-8-19)20(13)14-5-3-4-6-15(14)21-2/h3-6H,7-12H2,1-2H3/p+1
InChIKeyOAKCBYHLYVTKDK-UHFFFAOYSA-O
XLogP0.59
TPSA53.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium?
The IUPAC name of 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium (CID 7107084) is 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium?
The canonical SMILES for 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium is COc1ccccc1-n1c(C)nnc1SCC[NH+]1CCOCC1.
What is the InChIKey of 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium?
The InChIKey is OAKCBYHLYVTKDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O2S/c1-13-17-18-16(23-12-9-19-7-10-22-11-8-19)20(13)14-5-3-4-6-15(14)21-2/h3-6H,7-12H2,1-2H3/p+1.
What are the key properties of 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium?
4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium has a molecular weight of 335.45 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium is sourced from PubChem (CID 7107084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).