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

C9H14N4 — CID 89410035

IUPAC5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESc1ncn(C2CC3CNCC3C2)n1
InChIInChI=1S/C9H14N4/c1-7-3-10-4-8(7)2-9(1)13-6-11-5-12-13/h5-10H,1-4H2
InChIKeyDCGBYXWNAIHFQW-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.45
Rot. Bonds1

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

5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 89410035) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID89410035
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESc1ncn(C2CC3CNCC3C2)n1
InChIInChI=1S/C9H14N4/c1-7-3-10-4-8(7)2-9(1)13-6-11-5-12-13/h5-10H,1-4H2
InChIKeyDCGBYXWNAIHFQW-UHFFFAOYSA-N
XLogP0.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 89410035) is 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is c1ncn(C2CC3CNCC3C2)n1.
What is the InChIKey of 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is DCGBYXWNAIHFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-7-3-10-4-8(7)2-9(1)13-6-11-5-12-13/h5-10H,1-4H2.
What are the key properties of 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 178.24 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 89410035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).