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

C22H29N5O3S — CID 53176234

IUPAC7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1nn(CC)c(=O)c2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cn12
InChIInChI=1S/C22H29N5O3S/c1-5-21-23-27(6-2)22(28)20-14-18(15-26(20)21)31(29,30)25-11-9-24(10-12-25)19-13-16(3)7-8-17(19)4/h7-8,13-15H,5-6,9-12H2,1-4H3
InChIKeyUWRKRTVQSMYPKA-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.21
Rot. Bonds5

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

7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 53176234) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID53176234
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1nn(CC)c(=O)c2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cn12
InChIInChI=1S/C22H29N5O3S/c1-5-21-23-27(6-2)22(28)20-14-18(15-26(20)21)31(29,30)25-11-9-24(10-12-25)19-13-16(3)7-8-17(19)4/h7-8,13-15H,5-6,9-12H2,1-4H3
InChIKeyUWRKRTVQSMYPKA-UHFFFAOYSA-N
XLogP2.21
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-ethylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53175980
4-ethyl-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176200
2,4-diethyl-N-(4-methylphenyl)-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-sulfonamide
CID 53176218
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
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-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176108
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
1-(5-iodo-2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 59563961
6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 53075128

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one (CID 53176234) is 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one is CCc1nn(CC)c(=O)c2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cn12.
What is the InChIKey of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is UWRKRTVQSMYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-5-21-23-27(6-2)22(28)20-14-18(15-26(20)21)31(29,30)25-11-9-24(10-12-25)19-13-16(3)7-8-17(19)4/h7-8,13-15H,5-6,9-12H2,1-4H3.
What are the key properties of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one?
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 443.57 g/mol, XLogP of 2.21, 5 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-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 53176234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).