4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

C13H18N4O3S — CID 53176016

IUPAC4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)cn12
InChIInChI=1S/C13H18N4O3S/c1-9-3-5-16(6-4-9)21(19,20)11-7-12-13(18)15-14-10(2)17(12)8-11/h7-9H,3-6H2,1-2H3,(H,15,18)
InChIKeySOHAVROAROXPHX-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.75
Rot. Bonds2

About 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 53176016) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID53176016
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)cn12
InChIInChI=1S/C13H18N4O3S/c1-9-3-5-16(6-4-9)21(19,20)11-7-12-13(18)15-14-10(2)17(12)8-11/h7-9H,3-6H2,1-2H3,(H,15,18)
InChIKeySOHAVROAROXPHX-UHFFFAOYSA-N
XLogP0.75
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one with MolForge

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Related Compounds

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 83273179
4-methyl-1-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine
CID 1087770
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
1,2-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 110760379
2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
CID 25123757
7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176108
1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644162
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 3648361
3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
CID 64608867
3-methyl-5-(4-methylpiperidin-1-yl)sulfonylpyridin-2-amine
CID 82487990
4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176152

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 53176016) is 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is Cc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)cn12.
What is the InChIKey of 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is SOHAVROAROXPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-9-3-5-16(6-4-9)21(19,20)11-7-12-13(18)15-14-10(2)17(12)8-11/h7-9H,3-6H2,1-2H3,(H,15,18).
What are the key properties of 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 310.38 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 53176016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).