2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione

C13H21N3O2S2 — CID 107784796

IUPAC2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC1(CS)CCCCCC1
InChIInChI=1S/C13H21N3O2S2/c1-16-12(14-10(17)11(18)15-16)20-9-13(8-19)6-4-2-3-5-7-13/h19H,2-9H2,1H3,(H,15,18)
InChIKeyHBGBHVVZODPFTM-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.83
Rot. Bonds4

About 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione

2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784796) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione
PubChem CID107784796
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC1(CS)CCCCCC1
InChIInChI=1S/C13H21N3O2S2/c1-16-12(14-10(17)11(18)15-16)20-9-13(8-19)6-4-2-3-5-7-13/h19H,2-9H2,1H3,(H,15,18)
InChIKeyHBGBHVVZODPFTM-UHFFFAOYSA-N
XLogP1.83
TPSA67.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione (CID 107784796) is 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCC1(CS)CCCCCC1.
What is the InChIKey of 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The InChIKey is HBGBHVVZODPFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-16-12(14-10(17)11(18)15-16)20-9-13(8-19)6-4-2-3-5-7-13/h19H,2-9H2,1H3,(H,15,18).
What are the key properties of 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione has a molecular weight of 315.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).