2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione

C9H14N4O2S — CID 107786507

IUPAC2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC1CCNC1
InChIInChI=1S/C9H14N4O2S/c1-13-9(11-7(14)8(15)12-13)16-5-6-2-3-10-4-6/h6,10H,2-5H2,1H3,(H,12,15)
InChIKeyKFAFSMIXNCUMLS-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.83
Rot. Bonds3

About 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione

2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786507) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione
PubChem CID107786507
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC1CCNC1
InChIInChI=1S/C9H14N4O2S/c1-13-9(11-7(14)8(15)12-13)16-5-6-2-3-10-4-6/h6,10H,2-5H2,1H3,(H,12,15)
InChIKeyKFAFSMIXNCUMLS-UHFFFAOYSA-N
XLogP-0.83
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione (CID 107786507) is 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCC1CCNC1.
What is the InChIKey of 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The InChIKey is KFAFSMIXNCUMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-13-9(11-7(14)8(15)12-13)16-5-6-2-3-10-4-6/h6,10H,2-5H2,1H3,(H,12,15).
What are the key properties of 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione has a molecular weight of 242.30 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).