4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one

C19H22FN5O3S — CID 53176200

IUPAC4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1nn(C)c(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cn12
InChIInChI=1S/C19H22FN5O3S/c1-3-18-21-22(2)19(26)17-12-14(13-25(17)18)29(27,28)24-10-8-23(9-11-24)16-7-5-4-6-15(16)20/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyDVIUJHFMUXPIRG-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.25
Rot. Bonds4

About 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one

4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 53176200) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID53176200
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1nn(C)c(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cn12
InChIInChI=1S/C19H22FN5O3S/c1-3-18-21-22(2)19(26)17-12-14(13-25(17)18)29(27,28)24-10-8-23(9-11-24)16-7-5-4-6-15(16)20/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyDVIUJHFMUXPIRG-UHFFFAOYSA-N
XLogP1.25
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one (CID 53176200) is 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one is CCc1nn(C)c(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cn12.
What is the InChIKey of 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is DVIUJHFMUXPIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-3-18-21-22(2)19(26)17-12-14(13-25(17)18)29(27,28)24-10-8-23(9-11-24)16-7-5-4-6-15(16)20/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 419.48 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 53176200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).