(4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one

C13H22N4O — CID 97272051

IUPAC(4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one
SMILESCc1nc(CN2C[C@@H](CC(C)C)CC2=O)n(C)n1
InChIInChI=1S/C13H22N4O/c1-9(2)5-11-6-13(18)17(7-11)8-12-14-10(3)15-16(12)4/h9,11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyHFYNXRMDZSOBNU-NSHDSACASA-N
MW250.35 g/mol
LogP1.52
Rot. Bonds4

About (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one

(4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 97272051) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one
PubChem CID97272051
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one
SMILESCc1nc(CN2C[C@@H](CC(C)C)CC2=O)n(C)n1
InChIInChI=1S/C13H22N4O/c1-9(2)5-11-6-13(18)17(7-11)8-12-14-10(3)15-16(12)4/h9,11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyHFYNXRMDZSOBNU-NSHDSACASA-N
XLogP1.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one with MolForge

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Related Compounds

2-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 53608707
1-[3-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propyl]pyrrolidin-2-one
CID 53616637
Cyclopentyl-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 110196059
Cyclopentyl-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 110196052
2-Cyclohexyl-1-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 110196053
Cyclohexyl-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 110196057
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohexanecarboxamide
CID 53500162
5-[(2S)-1-(cyclohexylcarbonyl)pyrrolidin-2-yl]-1-methyl-1H-1,2,4-triazole
CID 72901833
N-[[(3R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95216280
(3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione
CID 164640089
3-methyl-5-[rac-(1S,2R)-2-(pyrrolidin-1-ylcarbonyl)cyclohexyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 129618112
5-[(2S)-1-(cyclohexylcarbonyl)pyrrolidin-2-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 129621115

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one (CID 97272051) is (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one is Cc1nc(CN2C[C@@H](CC(C)C)CC2=O)n(C)n1.
What is the InChIKey of (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is HFYNXRMDZSOBNU-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O/c1-9(2)5-11-6-13(18)17(7-11)8-12-14-10(3)15-16(12)4/h9,11H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one?
(4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 250.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 97272051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).