1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone

C11H17N5O — CID 113335471

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone
SMILESNc1ncn(CC(=O)N2CC3CCCC3C2)n1
InChIInChI=1S/C11H17N5O/c12-11-13-7-16(14-11)6-10(17)15-4-8-2-1-3-9(8)5-15/h7-9H,1-6H2,(H2,12,14)
InChIKeyGRZMWZOBOGZNGU-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.12
Rot. Bonds2

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone (PubChem CID 113335471) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone
PubChem CID113335471
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone
SMILESNc1ncn(CC(=O)N2CC3CCCC3C2)n1
InChIInChI=1S/C11H17N5O/c12-11-13-7-16(14-11)6-10(17)15-4-8-2-1-3-9(8)5-15/h7-9H,1-6H2,(H2,12,14)
InChIKeyGRZMWZOBOGZNGU-UHFFFAOYSA-N
XLogP0.12
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone (CID 113335471) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone is Nc1ncn(CC(=O)N2CC3CCCC3C2)n1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone?
The InChIKey is GRZMWZOBOGZNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c12-11-13-7-16(14-11)6-10(17)15-4-8-2-1-3-9(8)5-15/h7-9H,1-6H2,(H2,12,14).
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone has a molecular weight of 235.29 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 113335471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).