2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C6H9N3O — CID 21338159

IUPAC2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCn1nc2n(c1=O)CCC2
InChIInChI=1S/C6H9N3O/c1-8-6(10)9-4-2-3-5(9)7-8/h2-4H2,1H3
InChIKeyXCDKOPJSKWZFDE-UHFFFAOYSA-N
MW139.16 g/mol
LogP-0.47
Rot. Bonds

About 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 21338159) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID21338159
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCn1nc2n(c1=O)CCC2
InChIInChI=1S/C6H9N3O/c1-8-6(10)9-4-2-3-5(9)7-8/h2-4H2,1H3
InChIKeyXCDKOPJSKWZFDE-UHFFFAOYSA-N
XLogP-0.47
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 21338159) is 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is Cn1nc2n(c1=O)CCC2.
What is the InChIKey of 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is XCDKOPJSKWZFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-8-6(10)9-4-2-3-5(9)7-8/h2-4H2,1H3.
What are the key properties of 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 139.16 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 21338159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).