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

C9H13F2N3 — CID 163619147

IUPAC5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCC(F)(F)C1CCc2nc(C)nn21
InChIInChI=1S/C9H13F2N3/c1-3-9(10,11)7-4-5-8-12-6(2)13-14(7)8/h7H,3-5H2,1-2H3
InChIKeyHMPKQYDJZAXRDW-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.12
Rot. Bonds2

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

5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 163619147) has the molecular formula C9H13F2N3 and a molecular weight of 201.22 g/mol. Its IUPAC name is 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID163619147
Molecular FormulaC9H13F2N3
Molecular Weight201.22 g/mol
Exact Mass201.11
IUPAC Name5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCC(F)(F)C1CCc2nc(C)nn21
InChIInChI=1S/C9H13F2N3/c1-3-9(10,11)7-4-5-8-12-6(2)13-14(7)8/h7H,3-5H2,1-2H3
InChIKeyHMPKQYDJZAXRDW-UHFFFAOYSA-N
XLogP2.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-3-pyrrolidin-1-yl-1,2,4-triazole
CID 11168351
5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134563868
2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571267
2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571270
2-Tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
CID 134571305
2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571309
5-(1,1-difluoroethyl)-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571884
1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
CID 134577440
1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
CID 134577508
1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
CID 135136308
5-ethyl-7-fluoro-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137412571
5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
CID 137412599

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 163619147) is 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CCC(F)(F)C1CCc2nc(C)nn21.
What is the InChIKey of 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is HMPKQYDJZAXRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3/c1-3-9(10,11)7-4-5-8-12-6(2)13-14(7)8/h7H,3-5H2,1-2H3.
What are the key properties of 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 201.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 163619147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).