3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole

C9H16N4O — CID 61351797

IUPAC3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole
SMILESCOC1CNC(c2nnc(C)n2C)C1
InChIInChI=1S/C9H16N4O/c1-6-11-12-9(13(6)2)8-4-7(14-3)5-10-8/h7-8,10H,4-5H2,1-3H3
InChIKeyHHRZPUCYXSLOMX-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.17
Rot. Bonds2

About 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole

3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 61351797) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole
PubChem CID61351797
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole
SMILESCOC1CNC(c2nnc(C)n2C)C1
InChIInChI=1S/C9H16N4O/c1-6-11-12-9(13(6)2)8-4-7(14-3)5-10-8/h7-8,10H,4-5H2,1-3H3
InChIKeyHHRZPUCYXSLOMX-UHFFFAOYSA-N
XLogP0.17
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole (CID 61351797) is 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole is COC1CNC(c2nnc(C)n2C)C1.
What is the InChIKey of 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is HHRZPUCYXSLOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-6-11-12-9(13(6)2)8-4-7(14-3)5-10-8/h7-8,10H,4-5H2,1-3H3.
What are the key properties of 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole?
3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 196.25 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxypyrrolidin-2-yl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 61351797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).