2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium

C14H21N4OS+ — CID 7435589

IUPAC2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium
SMILESCOc1ccc(-c2nnc(SC)n2CC[NH+](C)C)cc1
InChIInChI=1S/C14H20N4OS/c1-17(2)9-10-18-13(15-16-14(18)20-4)11-5-7-12(19-3)8-6-11/h5-8H,9-10H2,1-4H3/p+1
InChIKeyWGXNXPWDRBIMPW-UHFFFAOYSA-O
MW293.42 g/mol
LogP0.82
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium

2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium (PubChem CID 7435589) has the molecular formula C14H21N4OS+ and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium
PubChem CID7435589
Molecular FormulaC14H21N4OS+
Molecular Weight293.42 g/mol
Exact Mass293.14
IUPAC Name2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium
SMILESCOc1ccc(-c2nnc(SC)n2CC[NH+](C)C)cc1
InChIInChI=1S/C14H20N4OS/c1-17(2)9-10-18-13(15-16-14(18)20-4)11-5-7-12(19-3)8-6-11/h5-8H,9-10H2,1-4H3/p+1
InChIKeyWGXNXPWDRBIMPW-UHFFFAOYSA-O
XLogP0.82
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium (CID 7435589) is 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium is COc1ccc(-c2nnc(SC)n2CC[NH+](C)C)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium?
The InChIKey is WGXNXPWDRBIMPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4OS/c1-17(2)9-10-18-13(15-16-14(18)20-4)11-5-7-12(19-3)8-6-11/h5-8H,9-10H2,1-4H3/p+1.
What are the key properties of 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium?
2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium has a molecular weight of 293.42 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7435589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).