cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C16H12F5N3O — CID 137408330

IUPACcyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)C(c1cc(F)cc(C(F)(F)F)c1)CC2F)C1CC1
InChIInChI=1S/C16H12F5N3O/c17-10-4-8(3-9(5-10)16(19,20)21)12-6-11(18)15-22-14(23-24(12)15)13(25)7-1-2-7/h3-5,7,11-12H,1-2,6H2
InChIKeyDKJZUCMAVKVTAG-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.03
Rot. Bonds3

About cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137408330) has the molecular formula C16H12F5N3O and a molecular weight of 357.28 g/mol. Its IUPAC name is cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137408330
Molecular FormulaC16H12F5N3O
Molecular Weight357.28 g/mol
Exact Mass357.09
IUPAC Namecyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)C(c1cc(F)cc(C(F)(F)F)c1)CC2F)C1CC1
InChIInChI=1S/C16H12F5N3O/c17-10-4-8(3-9(5-10)16(19,20)21)12-6-11(18)15-22-14(23-24(12)15)13(25)7-1-2-7/h3-5,7,11-12H,1-2,6H2
InChIKeyDKJZUCMAVKVTAG-UHFFFAOYSA-N
XLogP4.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137408330) is cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)C(c1cc(F)cc(C(F)(F)F)c1)CC2F)C1CC1.
What is the InChIKey of cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is DKJZUCMAVKVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O/c17-10-4-8(3-9(5-10)16(19,20)21)12-6-11(18)15-22-14(23-24(12)15)13(25)7-1-2-7/h3-5,7,11-12H,1-2,6H2.
What are the key properties of cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 357.28 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[7-fluoro-5-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137408330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).