3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

C15H15N5O3S — CID 759197

IUPAC3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCC(C)(C)c1nnc2n(c1=O)N=C(c1cccc([N+](=O)[O-])c1)CS2
InChIInChI=1S/C15H15N5O3S/c1-15(2,3)12-13(21)19-14(17-16-12)24-8-11(18-19)9-5-4-6-10(7-9)20(22)23/h4-7H,8H2,1-3H3
InChIKeyKUDVIKFFAPJDLR-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.20
Rot. Bonds2

About 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (PubChem CID 759197) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
PubChem CID759197
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCC(C)(C)c1nnc2n(c1=O)N=C(c1cccc([N+](=O)[O-])c1)CS2
InChIInChI=1S/C15H15N5O3S/c1-15(2,3)12-13(21)19-14(17-16-12)24-8-11(18-19)9-5-4-6-10(7-9)20(22)23/h4-7H,8H2,1-3H3
InChIKeyKUDVIKFFAPJDLR-UHFFFAOYSA-N
XLogP2.20
TPSA103.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The IUPAC name of 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (CID 759197) is 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The canonical SMILES for 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is CC(C)(C)c1nnc2n(c1=O)N=C(c1cccc([N+](=O)[O-])c1)CS2.
What is the InChIKey of 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The InChIKey is KUDVIKFFAPJDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-15(2,3)12-13(21)19-14(17-16-12)24-8-11(18-19)9-5-4-6-10(7-9)20(22)23/h4-7H,8H2,1-3H3.
What are the key properties of 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one has a molecular weight of 345.38 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is sourced from PubChem (CID 759197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).