methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

C10H13F2N3O2 — CID 135136248

IUPACmethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCC(F)(F)C1CCc2nc(C(=O)OC)nn21
InChIInChI=1S/C10H13F2N3O2/c1-3-10(11,12)6-4-5-7-13-8(9(16)17-2)14-15(6)7/h6H,3-5H2,1-2H3
InChIKeyJJTYPNPDCWSBOY-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.60
Rot. Bonds3

About methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 135136248) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID135136248
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Namemethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCC(F)(F)C1CCc2nc(C(=O)OC)nn21
InChIInChI=1S/C10H13F2N3O2/c1-3-10(11,12)6-4-5-7-13-8(9(16)17-2)14-15(6)7/h6H,3-5H2,1-2H3
InChIKeyJJTYPNPDCWSBOY-UHFFFAOYSA-N
XLogP1.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 135136248) is methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCC(F)(F)C1CCc2nc(C(=O)OC)nn21.
What is the InChIKey of methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is JJTYPNPDCWSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-3-10(11,12)6-4-5-7-13-8(9(16)17-2)14-15(6)7/h6H,3-5H2,1-2H3.
What are the key properties of methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 135136248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).