6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C14H14F3N3 — CID 138809200

IUPAC6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESFC(F)(F)CCc1nnc2n1CC(c1ccccc1)C2
InChIInChI=1S/C14H14F3N3/c15-14(16,17)7-6-12-18-19-13-8-11(9-20(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyCMLCZYMSYBRCNV-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.11
Rot. Bonds3

About 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 138809200) has the molecular formula C14H14F3N3 and a molecular weight of 281.28 g/mol. Its IUPAC name is 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID138809200
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESFC(F)(F)CCc1nnc2n1CC(c1ccccc1)C2
InChIInChI=1S/C14H14F3N3/c15-14(16,17)7-6-12-18-19-13-8-11(9-20(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyCMLCZYMSYBRCNV-UHFFFAOYSA-N
XLogP3.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 138809200) is 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is FC(F)(F)CCc1nnc2n1CC(c1ccccc1)C2.
What is the InChIKey of 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is CMLCZYMSYBRCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3/c15-14(16,17)7-6-12-18-19-13-8-11(9-20(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 281.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 138809200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).