3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H17N3O3S — CID 107786250

IUPAC3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SC1CCCCCC1O
InChIInChI=1S/C11H17N3O3S/c1-14-11(12-9(16)10(17)13-14)18-8-6-4-2-3-5-7(8)15/h7-8,15H,2-6H2,1H3,(H,13,17)
InChIKeyCTPHTIYRPLEHDZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.25
Rot. Bonds2

About 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786250) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786250
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SC1CCCCCC1O
InChIInChI=1S/C11H17N3O3S/c1-14-11(12-9(16)10(17)13-14)18-8-6-4-2-3-5-7(8)15/h7-8,15H,2-6H2,1H3,(H,13,17)
InChIKeyCTPHTIYRPLEHDZ-UHFFFAOYSA-N
XLogP0.25
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.25
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 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786250) is 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SC1CCCCCC1O.
What is the InChIKey of 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is CTPHTIYRPLEHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-14-11(12-9(16)10(17)13-14)18-8-6-4-2-3-5-7(8)15/h7-8,15H,2-6H2,1H3,(H,13,17).
What are the key properties of 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 271.34 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycycloheptyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).