7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one

C20H25N5O3S — CID 53175980

IUPAC7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCn1ncn2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2c1=O
InChIInChI=1S/C20H25N5O3S/c1-4-25-20(26)19-12-17(13-23(19)14-21-25)29(27,28)24-9-7-22(8-10-24)18-11-15(2)5-6-16(18)3/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyAZPOJRHIXJIJII-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.64
Rot. Bonds4

About 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one

7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 53175980) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID53175980
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCn1ncn2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2c1=O
InChIInChI=1S/C20H25N5O3S/c1-4-25-20(26)19-12-17(13-23(19)14-21-25)29(27,28)24-9-7-22(8-10-24)18-11-15(2)5-6-16(18)3/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyAZPOJRHIXJIJII-UHFFFAOYSA-N
XLogP1.64
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176234
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 53075128
1-(2,5-dimethylphenyl)-4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine
CID 20914787
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431
1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1293254
1-(2,5-dimethylphenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113075483
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176101
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20876188

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one (CID 53175980) is 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one is CCn1ncn2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2c1=O.
What is the InChIKey of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is AZPOJRHIXJIJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-4-25-20(26)19-12-17(13-23(19)14-21-25)29(27,28)24-9-7-22(8-10-24)18-11-15(2)5-6-16(18)3/h5-6,11-14H,4,7-10H2,1-3H3.
What are the key properties of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one?
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 415.52 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 53175980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).