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

C17H17F3N4O2 — CID 134787556

IUPACmorpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone
SMILESO=C(C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21)N1CCOCC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)12-3-1-2-11(10-12)15-22-21-14-5-4-13(24(14)15)16(25)23-6-8-26-9-7-23/h1-3,10,13H,4-9H2
InChIKeyPBWBJLBDDSPPIX-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.31
Rot. Bonds2

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

morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone (PubChem CID 134787556) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone
PubChem CID134787556
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Namemorpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone
SMILESO=C(C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21)N1CCOCC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)12-3-1-2-11(10-12)15-22-21-14-5-4-13(24(14)15)16(25)23-6-8-26-9-7-23/h1-3,10,13H,4-9H2
InChIKeyPBWBJLBDDSPPIX-UHFFFAOYSA-N
XLogP2.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone?
The IUPAC name of morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone (CID 134787556) is morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone?
The canonical SMILES for morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone is O=C(C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone?
The InChIKey is PBWBJLBDDSPPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)12-3-1-2-11(10-12)15-22-21-14-5-4-13(24(14)15)16(25)23-6-8-26-9-7-23/h1-3,10,13H,4-9H2.
What are the key properties of morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone?
morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone has a molecular weight of 366.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone is sourced from PubChem (CID 134787556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).