4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H16N6OS — CID 26642740

IUPAC4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1nc2ccc(NCc3nnc4n(C)c(=O)c5ccccc5n34)cc2s1
InChIInChI=1S/C19H16N6OS/c1-11-21-14-8-7-12(9-16(14)27-11)20-10-17-22-23-19-24(2)18(26)13-5-3-4-6-15(13)25(17)19/h3-9,20H,10H2,1-2H3
InChIKeyZWBYOAJODYLTPQ-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.11
Rot. Bonds3

About 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 26642740) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID26642740
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1nc2ccc(NCc3nnc4n(C)c(=O)c5ccccc5n34)cc2s1
InChIInChI=1S/C19H16N6OS/c1-11-21-14-8-7-12(9-16(14)27-11)20-10-17-22-23-19-24(2)18(26)13-5-3-4-6-15(13)25(17)19/h3-9,20H,10H2,1-2H3
InChIKeyZWBYOAJODYLTPQ-UHFFFAOYSA-N
XLogP3.11
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 26642740) is 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1nc2ccc(NCc3nnc4n(C)c(=O)c5ccccc5n34)cc2s1.
What is the InChIKey of 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZWBYOAJODYLTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-11-21-14-8-7-12(9-16(14)27-11)20-10-17-22-23-19-24(2)18(26)13-5-3-4-6-15(13)25(17)19/h3-9,20H,10H2,1-2H3.
What are the key properties of 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 376.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 26642740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).