3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole

C16H23N4OS+ — CID 7435586

IUPAC3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCC[NH+]3CCCC3)n2C)cc1
InChIInChI=1S/C16H22N4OS/c1-19-15(13-5-7-14(21-2)8-6-13)17-18-16(19)22-12-11-20-9-3-4-10-20/h5-8H,3-4,9-12H2,1-2H3/p+1
InChIKeyMWHQTTMNJDEKTD-UHFFFAOYSA-O
MW319.45 g/mol
LogP1.26
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole

3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole (PubChem CID 7435586) has the molecular formula C16H23N4OS+ and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
PubChem CID7435586
Molecular FormulaC16H23N4OS+
Molecular Weight319.45 g/mol
Exact Mass319.16
IUPAC Name3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCC[NH+]3CCCC3)n2C)cc1
InChIInChI=1S/C16H22N4OS/c1-19-15(13-5-7-14(21-2)8-6-13)17-18-16(19)22-12-11-20-9-3-4-10-20/h5-8H,3-4,9-12H2,1-2H3/p+1
InChIKeyMWHQTTMNJDEKTD-UHFFFAOYSA-O
XLogP1.26
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2687171
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 46429076
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
CID 60529493
4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 3228104
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2685290
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole (CID 7435586) is 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCC[NH+]3CCCC3)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole?
The InChIKey is MWHQTTMNJDEKTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4OS/c1-19-15(13-5-7-14(21-2)8-6-13)17-18-16(19)22-12-11-20-9-3-4-10-20/h5-8H,3-4,9-12H2,1-2H3/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole?
3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole has a molecular weight of 319.45 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 7435586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).