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

C9H16N4 — CID 63145296

IUPAC3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole
SMILESCCC1(c2n[nH]c(C)n2)CCNC1
InChIInChI=1S/C9H16N4/c1-3-9(4-5-10-6-9)8-11-7(2)12-13-8/h10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyQEELJFIOEYLRGZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.75
Rot. Bonds2

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

3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole (PubChem CID 63145296) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole
PubChem CID63145296
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole
SMILESCCC1(c2n[nH]c(C)n2)CCNC1
InChIInChI=1S/C9H16N4/c1-3-9(4-5-10-6-9)8-11-7(2)12-13-8/h10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyQEELJFIOEYLRGZ-UHFFFAOYSA-N
XLogP0.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole (CID 63145296) is 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole is CCC1(c2n[nH]c(C)n2)CCNC1.
What is the InChIKey of 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is QEELJFIOEYLRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-3-9(4-5-10-6-9)8-11-7(2)12-13-8/h10H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole?
3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 180.25 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpyrrolidin-3-yl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 63145296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).