2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione

C7H10ClN3O2 — CID 58226892

IUPAC2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione
SMILESCC(C)(C)n1nc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C7H10ClN3O2/c1-7(2,3)11-6(13)9-5(12)4(8)10-11/h1-3H3,(H,9,12,13)
InChIKeyFGJPWEXIWJZKOZ-UHFFFAOYSA-N
MW203.63 g/mol
LogP0.34
Rot. Bonds

About 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione

2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione (PubChem CID 58226892) has the molecular formula C7H10ClN3O2 and a molecular weight of 203.63 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione
PubChem CID58226892
Molecular FormulaC7H10ClN3O2
Molecular Weight203.63 g/mol
Exact Mass203.05
IUPAC Name2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione
SMILESCC(C)(C)n1nc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C7H10ClN3O2/c1-7(2,3)11-6(13)9-5(12)4(8)10-11/h1-3H3,(H,9,12,13)
InChIKeyFGJPWEXIWJZKOZ-UHFFFAOYSA-N
XLogP0.34
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione (CID 58226892) is 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione is CC(C)(C)n1nc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione?
The InChIKey is FGJPWEXIWJZKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2/c1-7(2,3)11-6(13)9-5(12)4(8)10-11/h1-3H3,(H,9,12,13).
What are the key properties of 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione?
2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione has a molecular weight of 203.63 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 58226892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).