3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C19H16F3N5O2 — CID 134791834

IUPAC3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESO=C(Nc1ccccc1)N1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)13-6-8-15(9-7-13)27-18(29)26-11-10-25(12-16(26)24-27)17(28)23-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,28)
InChIKeyRTQXUFQVROJWDE-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.10
Rot. Bonds2

About 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 134791834) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID134791834
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESO=C(Nc1ccccc1)N1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)13-6-8-15(9-7-13)27-18(29)26-11-10-25(12-16(26)24-27)17(28)23-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,28)
InChIKeyRTQXUFQVROJWDE-UHFFFAOYSA-N
XLogP3.10
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 134791834) is 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is O=C(Nc1ccccc1)N1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1.
What is the InChIKey of 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is RTQXUFQVROJWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-19(21,22)13-6-8-15(9-7-13)27-18(29)26-11-10-25(12-16(26)24-27)17(28)23-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,28).
What are the key properties of 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-phenyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 134791834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).