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

C21H26N4O3S — CID 53176108

IUPAC7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCn1nc(C)n2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2c1=O
InChIInChI=1S/C21H26N4O3S/c1-3-25-21(26)20-14-19(15-24(20)16(2)22-25)29(27,28)23-11-9-18(10-12-23)13-17-7-5-4-6-8-17/h4-8,14-15,18H,3,9-13H2,1-2H3
InChIKeyVTCJDMVEQOQIIA-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.47
Rot. Bonds5

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

7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 53176108) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID53176108
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCn1nc(C)n2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2c1=O
InChIInChI=1S/C21H26N4O3S/c1-3-25-21(26)20-14-19(15-24(20)16(2)22-25)29(27,28)23-11-9-18(10-12-23)13-17-7-5-4-6-8-17/h4-8,14-15,18H,3,9-13H2,1-2H3
InChIKeyVTCJDMVEQOQIIA-UHFFFAOYSA-N
XLogP2.47
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one with MolForge

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Related Compounds

7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176195
2-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176101
1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one
CID 99954773
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176234
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
N-(3,4-dimethylphenyl)-2-ethyl-4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-sulfonamide
CID 53176107
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
4-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176016
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 92685712
5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine
CID 2453950

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one (CID 53176108) is 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one is CCn1nc(C)n2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2c1=O.
What is the InChIKey of 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is VTCJDMVEQOQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-25-21(26)20-14-19(15-24(20)16(2)22-25)29(27,28)23-11-9-18(10-12-23)13-17-7-5-4-6-8-17/h4-8,14-15,18H,3,9-13H2,1-2H3.
What are the key properties of 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 53176108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).