2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C9H5ClN4OS — CID 86239917

IUPAC2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESNc1nc(=O)n2c(n1)sc1ccc(Cl)cc12
InChIInChI=1S/C9H5ClN4OS/c10-4-1-2-6-5(3-4)14-8(15)12-7(11)13-9(14)16-6/h1-3H,(H2,11,12,15)
InChIKeySPFCMIJMLVNPHN-UHFFFAOYSA-N
MW252.69 g/mol
LogP1.54
Rot. Bonds

About 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 86239917) has the molecular formula C9H5ClN4OS and a molecular weight of 252.69 g/mol. Its IUPAC name is 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID86239917
Molecular FormulaC9H5ClN4OS
Molecular Weight252.69 g/mol
Exact Mass251.99
IUPAC Name2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESNc1nc(=O)n2c(n1)sc1ccc(Cl)cc12
InChIInChI=1S/C9H5ClN4OS/c10-4-1-2-6-5(3-4)14-8(15)12-7(11)13-9(14)16-6/h1-3H,(H2,11,12,15)
InChIKeySPFCMIJMLVNPHN-UHFFFAOYSA-N
XLogP1.54
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.69
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 86239917) is 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is Nc1nc(=O)n2c(n1)sc1ccc(Cl)cc12.
What is the InChIKey of 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is SPFCMIJMLVNPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4OS/c10-4-1-2-6-5(3-4)14-8(15)12-7(11)13-9(14)16-6/h1-3H,(H2,11,12,15).
What are the key properties of 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 252.69 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-chloro-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 86239917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).