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

C20H25N5O4S — CID 53176101

IUPAC2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCn1nc(C)n2cc(S(=O)(=O)N3CCN(c4cccc(OC)c4)CC3)cc2c1=O
InChIInChI=1S/C20H25N5O4S/c1-4-25-20(26)19-13-18(14-24(19)15(2)21-25)30(27,28)23-10-8-22(9-11-23)16-6-5-7-17(12-16)29-3/h5-7,12-14H,4,8-11H2,1-3H3
InChIKeyJBPGSRRIFXQBJV-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.34
Rot. Bonds5

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

2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 53176101) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID53176101
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCn1nc(C)n2cc(S(=O)(=O)N3CCN(c4cccc(OC)c4)CC3)cc2c1=O
InChIInChI=1S/C20H25N5O4S/c1-4-25-20(26)19-13-18(14-24(19)15(2)21-25)30(27,28)23-10-8-22(9-11-23)16-6-5-7-17(12-16)29-3/h5-7,12-14H,4,8-11H2,1-3H3
InChIKeyJBPGSRRIFXQBJV-UHFFFAOYSA-N
XLogP1.34
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176152
1-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 46557463
N-[(2R)-butan-2-yl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168465
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CID 113077373
1-(3,4-difluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3700743
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-(2-fluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3799087
1-(3-methoxyphenyl)-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
CID 1442045
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53175980
7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 126458768
1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 4828225

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one (CID 53176101) is 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one is CCn1nc(C)n2cc(S(=O)(=O)N3CCN(c4cccc(OC)c4)CC3)cc2c1=O.
What is the InChIKey of 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is JBPGSRRIFXQBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-4-25-20(26)19-13-18(14-24(19)15(2)21-25)30(27,28)23-10-8-22(9-11-23)16-6-5-7-17(12-16)29-3/h5-7,12-14H,4,8-11H2,1-3H3.
What are the key properties of 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 431.52 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 53176101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).