1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone

C9H13N3O — CID 91983154

IUPAC1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone
SMILESCC(=O)c1nnn2c1CC(C)(C)C2
InChIInChI=1S/C9H13N3O/c1-6(13)8-7-4-9(2,3)5-12(7)11-10-8/h4-5H2,1-3H3
InChIKeyPPOZBXFDIDVNLV-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.06
Rot. Bonds1

About 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone

1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone (PubChem CID 91983154) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone
PubChem CID91983154
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone
SMILESCC(=O)c1nnn2c1CC(C)(C)C2
InChIInChI=1S/C9H13N3O/c1-6(13)8-7-4-9(2,3)5-12(7)11-10-8/h4-5H2,1-3H3
InChIKeyPPOZBXFDIDVNLV-UHFFFAOYSA-N
XLogP1.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone?
The IUPAC name of 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone (CID 91983154) is 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone.
What is the SMILES notation for 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone?
The canonical SMILES for 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone is CC(=O)c1nnn2c1CC(C)(C)C2.
What is the InChIKey of 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone?
The InChIKey is PPOZBXFDIDVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6(13)8-7-4-9(2,3)5-12(7)11-10-8/h4-5H2,1-3H3.
What are the key properties of 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone?
1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone has a molecular weight of 179.22 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-c]triazol-3-yl)ethanone is sourced from PubChem (CID 91983154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).