4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole

C9H16N4 — CID 134856334

IUPAC4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
SMILESCCc1cn(C[C@@H]2CCCN2)nn1
InChIInChI=1S/C9H16N4/c1-2-8-6-13(12-11-8)7-9-4-3-5-10-9/h6,9-10H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyOHLFFOCKOCHTQZ-VIFPVBQESA-N
MW180.25 g/mol
LogP0.59
Rot. Bonds3

About 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole

4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole (PubChem CID 134856334) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
PubChem CID134856334
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
SMILESCCc1cn(C[C@@H]2CCCN2)nn1
InChIInChI=1S/C9H16N4/c1-2-8-6-13(12-11-8)7-9-4-3-5-10-9/h6,9-10H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyOHLFFOCKOCHTQZ-VIFPVBQESA-N
XLogP0.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The IUPAC name of 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole (CID 134856334) is 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole.
What is the SMILES notation for 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The canonical SMILES for 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole is CCc1cn(C[C@@H]2CCCN2)nn1.
What is the InChIKey of 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The InChIKey is OHLFFOCKOCHTQZ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N4/c1-2-8-6-13(12-11-8)7-9-4-3-5-10-9/h6,9-10H,2-5,7H2,1H3/t9-/m0/s1.
What are the key properties of 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole has a molecular weight of 180.25 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole is sourced from PubChem (CID 134856334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).