2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

C14H14N4O2S — CID 21417190

IUPAC2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCC(C)(C)c1nn2c(=O)n(-c3ccccc3)c(=O)nc2s1
InChIInChI=1S/C14H14N4O2S/c1-14(2,3)10-16-18-12(21-10)15-11(19)17(13(18)20)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyLGAAPSVWALTEDO-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.60
Rot. Bonds1

About 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 21417190) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID21417190
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCC(C)(C)c1nn2c(=O)n(-c3ccccc3)c(=O)nc2s1
InChIInChI=1S/C14H14N4O2S/c1-14(2,3)10-16-18-12(21-10)15-11(19)17(13(18)20)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyLGAAPSVWALTEDO-UHFFFAOYSA-N
XLogP1.60
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 21417190) is 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is CC(C)(C)c1nn2c(=O)n(-c3ccccc3)c(=O)nc2s1.
What is the InChIKey of 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is LGAAPSVWALTEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-14(2,3)10-16-18-12(21-10)15-11(19)17(13(18)20)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 302.36 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 21417190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).