4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one

C19H31N5O3 — CID 56759151

IUPAC4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C3CC(=O)N(CC(C)C)C3)CC2)nn(C)c1=O
InChIInChI=1S/C19H31N5O3/c1-5-24-17(20-21(4)19(24)27)14-6-8-22(9-7-14)18(26)15-10-16(25)23(12-15)11-13(2)3/h13-15H,5-12H2,1-4H3
InChIKeyLDPOWACKJVRKAB-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.81
Rot. Bonds5

About 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 56759151) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID56759151
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C3CC(=O)N(CC(C)C)C3)CC2)nn(C)c1=O
InChIInChI=1S/C19H31N5O3/c1-5-24-17(20-21(4)19(24)27)14-6-8-22(9-7-14)18(26)15-10-16(25)23(12-15)11-13(2)3/h13-15H,5-12H2,1-4H3
InChIKeyLDPOWACKJVRKAB-UHFFFAOYSA-N
XLogP0.81
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 110196077
8-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 97191764
4-ethyl-2-methyl-5-{[1-(4-pyrrolidin-1-ylbutanoyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56703835
4-ethyl-5-[1-(3-isoxazolidin-2-ylpropanoyl)piperidin-3-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56721248
4-ethyl-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56723350
4-ethyl-5-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50985316
5-[2-[4-(4-Ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
CID 56721518
2-Isobutyl-8-[(2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72860753
4-cyclopropyl-1-methyl-3-(1-(3-methylbutanoyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90540620
4-cyclopropyl-3-(1-(2-ethylbutanoyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90540622
1-(2-(4-(4-cyclopropyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl)-2-oxoethyl)pyrrolidine-2,5-dione
CID 90540738
3-(1-butyrylpiperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541130

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 56759151) is 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)C3CC(=O)N(CC(C)C)C3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is LDPOWACKJVRKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-5-24-17(20-21(4)19(24)27)14-6-8-22(9-7-14)18(26)15-10-16(25)23(12-15)11-13(2)3/h13-15H,5-12H2,1-4H3.
What are the key properties of 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 377.49 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56759151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).