4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile

C17H13F6N5O — CID 89007907

IUPAC4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile
SMILESN#CC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H13F6N5O/c18-11-6-13(20)12(19)5-10(11)3-9(7-24)4-15(29)27-1-2-28-14(8-27)25-26-16(28)17(21,22)23/h5-6,9H,1-4,8H2
InChIKeyCWOGQVUGEBLCRI-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.83
Rot. Bonds4

About 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile

4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile (PubChem CID 89007907) has the molecular formula C17H13F6N5O and a molecular weight of 417.31 g/mol. Its IUPAC name is 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile.

Molecular Properties

Compound Name4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile
PubChem CID89007907
Molecular FormulaC17H13F6N5O
Molecular Weight417.31 g/mol
Exact Mass417.10
IUPAC Name4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile
SMILESN#CC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H13F6N5O/c18-11-6-13(20)12(19)5-10(11)3-9(7-24)4-15(29)27-1-2-28-14(8-27)25-26-16(28)17(21,22)23/h5-6,9H,1-4,8H2
InChIKeyCWOGQVUGEBLCRI-UHFFFAOYSA-N
XLogP2.83
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile?
The IUPAC name of 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile (CID 89007907) is 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile.
What is the SMILES notation for 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile?
The canonical SMILES for 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile is N#CC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile?
The InChIKey is CWOGQVUGEBLCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N5O/c18-11-6-13(20)12(19)5-10(11)3-9(7-24)4-15(29)27-1-2-28-14(8-27)25-26-16(28)17(21,22)23/h5-6,9H,1-4,8H2.
What are the key properties of 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile?
4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile has a molecular weight of 417.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methyl]butanenitrile is sourced from PubChem (CID 89007907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).