4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one

C9H17N4OS+ — CID 9376868

IUPAC4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC[NH+]2CCCC2)n[nH]c1=O
InChIInChI=1S/C9H16N4OS/c1-12-8(14)10-11-9(12)15-7-6-13-4-2-3-5-13/h2-7H2,1H3,(H,10,14)/p+1
InChIKeyAEGJVTNHOFTSJW-UHFFFAOYSA-O
MW229.33 g/mol
LogP-1.12
Rot. Bonds4

About 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one

4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 9376868) has the molecular formula C9H17N4OS+ and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID9376868
Molecular FormulaC9H17N4OS+
Molecular Weight229.33 g/mol
Exact Mass229.11
IUPAC Name4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC[NH+]2CCCC2)n[nH]c1=O
InChIInChI=1S/C9H16N4OS/c1-12-8(14)10-11-9(12)15-7-6-13-4-2-3-5-13/h2-7H2,1H3,(H,10,14)/p+1
InChIKeyAEGJVTNHOFTSJW-UHFFFAOYSA-O
XLogP-1.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898655
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60670848
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62898468
3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 65012355
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 79628956
2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 62882805
3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
CID 7435586
3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 8602958
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
CID 79577257
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 47106395

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one (CID 9376868) is 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one is Cn1c(SCC[NH+]2CCCC2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is AEGJVTNHOFTSJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N4OS/c1-12-8(14)10-11-9(12)15-7-6-13-4-2-3-5-13/h2-7H2,1H3,(H,10,14)/p+1.
What are the key properties of 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one?
4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 229.33 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9376868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).