2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C17H17F2N5O — CID 134794964

IUPAC2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1ccc(CN2CCn3c(nn(-c4ccc(F)cc4F)c3=O)C2)c1
InChIInChI=1S/C17H17F2N5O/c1-21-5-4-12(9-21)10-22-6-7-23-16(11-22)20-24(17(23)25)15-3-2-13(18)8-14(15)19/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyBTFPCFLJGGQCTI-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.67
Rot. Bonds3

About 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134794964) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134794964
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1ccc(CN2CCn3c(nn(-c4ccc(F)cc4F)c3=O)C2)c1
InChIInChI=1S/C17H17F2N5O/c1-21-5-4-12(9-21)10-22-6-7-23-16(11-22)20-24(17(23)25)15-3-2-13(18)8-14(15)19/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyBTFPCFLJGGQCTI-UHFFFAOYSA-N
XLogP1.67
TPSA47.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134794964) is 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cn1ccc(CN2CCn3c(nn(-c4ccc(F)cc4F)c3=O)C2)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is BTFPCFLJGGQCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O/c1-21-5-4-12(9-21)10-22-6-7-23-16(11-22)20-24(17(23)25)15-3-2-13(18)8-14(15)19/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 345.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-7-[(1-methylpyrrol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134794964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).