(3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one

C12H19N5O — CID 164631496

IUPAC(3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC[C@H](N(C)Cc2cn(C)nn2)C1=O
InChIInChI=1S/C12H19N5O/c1-4-6-17-7-5-11(12(17)18)15(2)8-10-9-16(3)14-13-10/h4,9,11H,1,5-8H2,2-3H3/t11-/m0/s1
InChIKeyCEQZCPUGBZRRQV-NSHDSACASA-N
MW249.32 g/mol
LogP0.03
Rot. Bonds5

About (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one

(3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 164631496) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one
PubChem CID164631496
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name(3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC[C@H](N(C)Cc2cn(C)nn2)C1=O
InChIInChI=1S/C12H19N5O/c1-4-6-17-7-5-11(12(17)18)15(2)8-10-9-16(3)14-13-10/h4,9,11H,1,5-8H2,2-3H3/t11-/m0/s1
InChIKeyCEQZCPUGBZRRQV-NSHDSACASA-N
XLogP0.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one (CID 164631496) is (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one is C=CCN1CC[C@H](N(C)Cc2cn(C)nn2)C1=O.
What is the InChIKey of (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is CEQZCPUGBZRRQV-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N5O/c1-4-6-17-7-5-11(12(17)18)15(2)8-10-9-16(3)14-13-10/h4,9,11H,1,5-8H2,2-3H3/t11-/m0/s1.
What are the key properties of (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one?
(3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 249.32 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[(1-methyltriazol-4-yl)methyl]amino]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 164631496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).