3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H21N5O3 — CID 137098573

IUPAC3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOCCN1C[C@H](CN(C)Cc2n[nH]c(=O)[nH]2)CC1=O
InChIInChI=1S/C12H21N5O3/c1-16(8-10-13-12(19)15-14-10)6-9-5-11(18)17(7-9)3-4-20-2/h9H,3-8H2,1-2H3,(H2,13,14,15,19)/t9-/m0/s1
InChIKeyHFKPBGKXPOZQPP-VIFPVBQESA-N
MW283.33 g/mol
LogP-0.98
Rot. Bonds7

About 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137098573) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137098573
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOCCN1C[C@H](CN(C)Cc2n[nH]c(=O)[nH]2)CC1=O
InChIInChI=1S/C12H21N5O3/c1-16(8-10-13-12(19)15-14-10)6-9-5-11(18)17(7-9)3-4-20-2/h9H,3-8H2,1-2H3,(H2,13,14,15,19)/t9-/m0/s1
InChIKeyHFKPBGKXPOZQPP-VIFPVBQESA-N
XLogP-0.98
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[[1,3-benzoxazol-2-ylmethyl(methyl)amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 125157401
1-(2-methoxyethyl)-4-methylpyrrolidin-2-one
CID 89120787
3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]propanoic acid
CID 112514282
4-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91831533
4-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91828980
(4R)-4-[(6-aminopyrimidin-4-yl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 124755869
1-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one
CID 91841931
(4R)-1-(2-methoxyethyl)-4-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-2-one
CID 125166349
[1-(3-methoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681092
(4S)-1-(2-methoxyethyl)-4-[(4-methyl-2-pyridinyl)methyl]pyrrolidin-2-one
CID 124757294
(4R)-4-[(5-amino-2-pyridinyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 125175328
(4S)-4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 125163006

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137098573) is 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is COCCN1C[C@H](CN(C)Cc2n[nH]c(=O)[nH]2)CC1=O.
What is the InChIKey of 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HFKPBGKXPOZQPP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N5O3/c1-16(8-10-13-12(19)15-14-10)6-9-5-11(18)17(7-9)3-4-20-2/h9H,3-8H2,1-2H3,(H2,13,14,15,19)/t9-/m0/s1.
What are the key properties of 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 283.33 g/mol, XLogP of -0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137098573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).