[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone

C12H21N5O — CID 81474464

IUPAC[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2CC(C)C(N(C)C)C2)n[nH]1
InChIInChI=1S/C12H21N5O/c1-5-10-13-11(15-14-10)12(18)17-6-8(2)9(7-17)16(3)4/h8-9H,5-7H2,1-4H3,(H,13,14,15)
InChIKeySLOGUBRIAMURQL-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.39
Rot. Bonds3

About [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone

[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 81474464) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID81474464
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2CC(C)C(N(C)C)C2)n[nH]1
InChIInChI=1S/C12H21N5O/c1-5-10-13-11(15-14-10)12(18)17-6-8(2)9(7-17)16(3)4/h8-9H,5-7H2,1-4H3,(H,13,14,15)
InChIKeySLOGUBRIAMURQL-UHFFFAOYSA-N
XLogP0.39
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (CID 81474464) is [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is CCc1nc(C(=O)N2CC(C)C(N(C)C)C2)n[nH]1.
What is the InChIKey of [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is SLOGUBRIAMURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-5-10-13-11(15-14-10)12(18)17-6-8(2)9(7-17)16(3)4/h8-9H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 251.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 81474464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).