2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C19H16F3N5O3 — CID 134794426

IUPAC2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(-c2ccc([N+](=O)[O-])cc2)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)14-3-1-13(2-4-14)11-24-9-10-25-17(12-24)23-26(18(25)28)15-5-7-16(8-6-15)27(29)30/h1-8H,9-12H2
InChIKeyJAEWSVOSQFOOQX-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.98
Rot. Bonds4

About 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134794426) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134794426
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(-c2ccc([N+](=O)[O-])cc2)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)14-3-1-13(2-4-14)11-24-9-10-25-17(12-24)23-26(18(25)28)15-5-7-16(8-6-15)27(29)30/h1-8H,9-12H2
InChIKeyJAEWSVOSQFOOQX-UHFFFAOYSA-N
XLogP2.98
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydro-5-methyl-4-(4-methylphenyl)-2-((4-nitrophenyl)methyl)-3H-1,2,4-triazol-3-one
CID 3845247
4-(4-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1482016
5-methyl-2-(4-nitrobenzyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3380666
4-(2,6-difluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3708438
8-amino-2-(4-nitrophenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
CID 137641906
4-(3-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3472199
7-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134787731
7-benzyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134788548
2-(4-chlorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134789010
2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134789089
3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 134791834
7-benzyl-2-(2,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134792129

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134794426) is 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(-c2ccc([N+](=O)[O-])cc2)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is JAEWSVOSQFOOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)14-3-1-13(2-4-14)11-24-9-10-25-17(12-24)23-26(18(25)28)15-5-7-16(8-6-15)27(29)30/h1-8H,9-12H2.
What are the key properties of 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 419.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134794426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).