1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one

C9H13N3O — CID 134577357

IUPAC1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one
SMILESCCCC(=O)c1nc2n(n1)CCC2
InChIInChI=1S/C9H13N3O/c1-2-4-7(13)9-10-8-5-3-6-12(8)11-9/h2-6H2,1H3
InChIKeyWGECUVACLYDDOE-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.21
Rot. Bonds3

About 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one

1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one (PubChem CID 134577357) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one
PubChem CID134577357
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one
SMILESCCCC(=O)c1nc2n(n1)CCC2
InChIInChI=1S/C9H13N3O/c1-2-4-7(13)9-10-8-5-3-6-12(8)11-9/h2-6H2,1H3
InChIKeyWGECUVACLYDDOE-UHFFFAOYSA-N
XLogP1.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one (CID 134577357) is 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one is CCCC(=O)c1nc2n(n1)CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one?
The InChIKey is WGECUVACLYDDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-4-7(13)9-10-8-5-3-6-12(8)11-9/h2-6H2,1H3.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one?
1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one has a molecular weight of 179.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one is sourced from PubChem (CID 134577357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).