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

C8H11F2N3 — CID 163493389

IUPAC5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1nc2n(n1)C(C(C)(F)F)CC2
InChIInChI=1S/C8H11F2N3/c1-5-11-7-4-3-6(8(2,9)10)13(7)12-5/h6H,3-4H2,1-2H3
InChIKeyCONIYAWKCBGANI-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.73
Rot. Bonds1

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

5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 163493389) has the molecular formula C8H11F2N3 and a molecular weight of 187.19 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID163493389
Molecular FormulaC8H11F2N3
Molecular Weight187.19 g/mol
Exact Mass187.09
IUPAC Name5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1nc2n(n1)C(C(C)(F)F)CC2
InChIInChI=1S/C8H11F2N3/c1-5-11-7-4-3-6(8(2,9)10)13(7)12-5/h6H,3-4H2,1-2H3
InChIKeyCONIYAWKCBGANI-UHFFFAOYSA-N
XLogP1.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.73
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-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
CID 134577476
1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one
CID 134577497
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
5-ethyl-7-fluoro-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137412571

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 163493389) is 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is Cc1nc2n(n1)C(C(C)(F)F)CC2.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is CONIYAWKCBGANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3/c1-5-11-7-4-3-6(8(2,9)10)13(7)12-5/h6H,3-4H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 187.19 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 163493389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).