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

C7H10BrN3O3S — CID 107785548

IUPAC3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(O)CBr
InChIInChI=1S/C7H10BrN3O3S/c1-11-7(15-3-4(12)2-8)9-5(13)6(14)10-11/h4,12H,2-3H2,1H3,(H,10,14)
InChIKeySROHXKNZUNVVOE-UHFFFAOYSA-N
MW296.15 g/mol
LogP-0.68
Rot. Bonds4

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

3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785548) has the molecular formula C7H10BrN3O3S and a molecular weight of 296.15 g/mol. Its IUPAC name is 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785548
Molecular FormulaC7H10BrN3O3S
Molecular Weight296.15 g/mol
Exact Mass294.96
IUPAC Name3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(O)CBr
InChIInChI=1S/C7H10BrN3O3S/c1-11-7(15-3-4(12)2-8)9-5(13)6(14)10-11/h4,12H,2-3H2,1H3,(H,10,14)
InChIKeySROHXKNZUNVVOE-UHFFFAOYSA-N
XLogP-0.68
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785548) is 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCC(O)CBr.
What is the InChIKey of 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is SROHXKNZUNVVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O3S/c1-11-7(15-3-4(12)2-8)9-5(13)6(14)10-11/h4,12H,2-3H2,1H3,(H,10,14).
What are the key properties of 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 296.15 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).