7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C14H15N5OS — CID 7303176

IUPAC7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(Nc3ccccc3)nn2c1=O
InChIInChI=1S/C14H15N5OS/c1-14(2,3)10-11(20)19-13(17-16-10)21-12(18-19)15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,15,18)
InChIKeyKLHKRKKKJPKSNU-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.59
Rot. Bonds2

About 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7303176) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7303176
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(Nc3ccccc3)nn2c1=O
InChIInChI=1S/C14H15N5OS/c1-14(2,3)10-11(20)19-13(17-16-10)21-12(18-19)15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,15,18)
InChIKeyKLHKRKKKJPKSNU-UHFFFAOYSA-N
XLogP2.59
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7303176) is 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(Nc3ccccc3)nn2c1=O.
What is the InChIKey of 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is KLHKRKKKJPKSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-14(2,3)10-11(20)19-13(17-16-10)21-12(18-19)15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,15,18).
What are the key properties of 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 301.38 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7303176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).