4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one

C9H16N4O — CID 130987404

IUPAC4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCC2CCNC2)c1=O
InChIInChI=1S/C9H16N4O/c1-12-7-11-13(9(12)14)5-3-8-2-4-10-6-8/h7-8,10H,2-6H2,1H3
InChIKeyLYXGCGULQGPBER-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.42
Rot. Bonds3

About 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one

4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one (PubChem CID 130987404) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one
PubChem CID130987404
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCC2CCNC2)c1=O
InChIInChI=1S/C9H16N4O/c1-12-7-11-13(9(12)14)5-3-8-2-4-10-6-8/h7-8,10H,2-6H2,1H3
InChIKeyLYXGCGULQGPBER-UHFFFAOYSA-N
XLogP-0.42
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(2-piperidin-3-ylethyl)pyridazin-3-one
CID 62922662
1-(2-pyrrolidin-3-ylethyl)imidazolidin-2-one
CID 63624009
6-methoxy-2-(2-piperidin-3-ylethyl)pyridazin-3-one
CID 105061827
1,3-dimethyl-6-(2-pyrrolidin-3-ylethyl)pyrimidine-2,4-dione
CID 115042065
4,4-dimethyl-1,1-dioxo-2-(2-pyrrolidin-3-ylethyl)thiazetidin-3-one
CID 79887369
4-methyl-2-[3-(oxolan-2-yl)propyl]-1,2,4-triazol-3-one
CID 116626772
3-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]piperidine
CID 62357214
2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one
CID 129496041
(3R)-3-[2-[(3R)-pyrrolidin-3-yl]ethyl]pyrrolidine
CID 129415517
methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
CID 70075400
4-tert-butyl-1-(2-pyrrolidin-3-ylethyl)pyridin-2-one
CID 167762843
4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
CID 97011669

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one (CID 130987404) is 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one is Cn1cnn(CCC2CCNC2)c1=O.
What is the InChIKey of 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one?
The InChIKey is LYXGCGULQGPBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-12-7-11-13(9(12)14)5-3-8-2-4-10-6-8/h7-8,10H,2-6H2,1H3.
What are the key properties of 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one?
4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one has a molecular weight of 196.25 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-pyrrolidin-3-ylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 130987404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).