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

C8H14N4O — CID 61277313

IUPAC3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
SMILESCOC1CNC(c2n[nH]c(C)n2)C1
InChIInChI=1S/C8H14N4O/c1-5-10-8(12-11-5)7-3-6(13-2)4-9-7/h6-7,9H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyHIGXKPGKAUHKNF-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.16
Rot. Bonds2

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

3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole (PubChem CID 61277313) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
PubChem CID61277313
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
SMILESCOC1CNC(c2n[nH]c(C)n2)C1
InChIInChI=1S/C8H14N4O/c1-5-10-8(12-11-5)7-3-6(13-2)4-9-7/h6-7,9H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyHIGXKPGKAUHKNF-UHFFFAOYSA-N
XLogP0.16
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole (CID 61277313) is 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole is COC1CNC(c2n[nH]c(C)n2)C1.
What is the InChIKey of 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is HIGXKPGKAUHKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-5-10-8(12-11-5)7-3-6(13-2)4-9-7/h6-7,9H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 182.23 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxypyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 61277313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).