3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C12H20N4O — CID 102894918

IUPAC3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESCOCCn1cnnc1C1NCC2CCCC21
InChIInChI=1S/C12H20N4O/c1-17-6-5-16-8-14-15-12(16)11-10-4-2-3-9(10)7-13-11/h8-11,13H,2-7H2,1H3
InChIKeyCTXDKEMFPOHVPK-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.99
Rot. Bonds4

About 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 102894918) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID102894918
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESCOCCn1cnnc1C1NCC2CCCC21
InChIInChI=1S/C12H20N4O/c1-17-6-5-16-8-14-15-12(16)11-10-4-2-3-9(10)7-13-11/h8-11,13H,2-7H2,1H3
InChIKeyCTXDKEMFPOHVPK-UHFFFAOYSA-N
XLogP0.99
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 102894918) is 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is COCCn1cnnc1C1NCC2CCCC21.
What is the InChIKey of 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is CTXDKEMFPOHVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-17-6-5-16-8-14-15-12(16)11-10-4-2-3-9(10)7-13-11/h8-11,13H,2-7H2,1H3.
What are the key properties of 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 236.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 102894918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).