2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one

C8H12N4O2 — CID 136849730

IUPAC2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(=O)N2CCCC2)[nH]c1=O
InChIInChI=1S/C8H12N4O2/c1-11-8(14)9-6(10-11)7(13)12-4-2-3-5-12/h2-5H2,1H3,(H,9,10,14)
InChIKeyAXUWHARBPWRJFW-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.66
Rot. Bonds1

About 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one

2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one (PubChem CID 136849730) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one
PubChem CID136849730
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(=O)N2CCCC2)[nH]c1=O
InChIInChI=1S/C8H12N4O2/c1-11-8(14)9-6(10-11)7(13)12-4-2-3-5-12/h2-5H2,1H3,(H,9,10,14)
InChIKeyAXUWHARBPWRJFW-UHFFFAOYSA-N
XLogP-0.66
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 166350633
2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one
CID 136849778
2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 162626095
5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 156585711
5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 162633164
2-methyl-5-[4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-4-phenylpiperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 165420883
(1-methylimidazol-4-yl)-pyrrolidin-1-ylmethanone
CID 20703282
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
N-(2-methoxyethyl)-N-methyl-6-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166615623
(3-amino-1H-1,2,4-triazol-5-yl)-pyrrolidin-1-ylmethanone;ethane
CID 144535044
4-(pyrrolidine-1-carbonyl)-1H-pyrimidin-6-one
CID 137147273
pyrrolidin-1-yl(1,2-thiazol-3-yl)methanone
CID 170766527

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one (CID 136849730) is 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one is Cn1nc(C(=O)N2CCCC2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one?
The InChIKey is AXUWHARBPWRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-11-8(14)9-6(10-11)7(13)12-4-2-3-5-12/h2-5H2,1H3,(H,9,10,14).
What are the key properties of 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one?
2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one has a molecular weight of 196.21 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136849730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).