3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one

C16H19N5O4S2 — CID 135415382

IUPAC3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C16H19N5O4S2/c1-12-15(23)17-16(19-18-12)26-11-14(22)20-7-9-21(10-8-20)27(24,25)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,17,19,23)
InChIKeyDSHOMIYYVYAOIX-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.10
Rot. Bonds5

About 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one

3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135415382) has the molecular formula C16H19N5O4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135415382
Molecular FormulaC16H19N5O4S2
Molecular Weight409.49 g/mol
Exact Mass409.09
IUPAC Name3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C16H19N5O4S2/c1-12-15(23)17-16(19-18-12)26-11-14(22)20-7-9-21(10-8-20)27(24,25)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,17,19,23)
InChIKeyDSHOMIYYVYAOIX-UHFFFAOYSA-N
XLogP0.10
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one (CID 135415382) is 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c1=O.
What is the InChIKey of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is DSHOMIYYVYAOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S2/c1-12-15(23)17-16(19-18-12)26-11-14(22)20-7-9-21(10-8-20)27(24,25)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,17,19,23).
What are the key properties of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 409.49 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135415382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).