4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

C19H23N5O4S — CID 53176152

IUPAC4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(OC)c4)CC3)cn12
InChIInChI=1S/C19H23N5O4S/c1-3-18-20-21-19(25)17-12-16(13-24(17)18)29(26,27)23-9-7-22(8-10-23)14-5-4-6-15(11-14)28-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,21,25)
InChIKeyHBBJQQXRYUYELP-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.10
Rot. Bonds5

About 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 53176152) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID53176152
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(OC)c4)CC3)cn12
InChIInChI=1S/C19H23N5O4S/c1-3-18-20-21-19(25)17-12-16(13-24(17)18)29(26,27)23-9-7-22(8-10-23)14-5-4-6-15(11-14)28-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,21,25)
InChIKeyHBBJQQXRYUYELP-UHFFFAOYSA-N
XLogP1.10
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176101
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-(2-fluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3799087
N-[(2R)-butan-2-yl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168465
7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 126458768
1-(3,4-difluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3700743
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
1-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 46557463
1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 4828225
N-ethyl-5-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carboxamide
CID 53058919
1-[(3-methoxyphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylpyridin-2-one
CID 53161861

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 53176152) is 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is CCc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(OC)c4)CC3)cn12.
What is the InChIKey of 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is HBBJQQXRYUYELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-3-18-20-21-19(25)17-12-16(13-24(17)18)29(26,27)23-9-7-22(8-10-23)14-5-4-6-15(11-14)28-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,21,25).
What are the key properties of 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 417.49 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 53176152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).