4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one

C13H14N4OS — CID 72930321

IUPAC4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one
SMILESCc1nc(CN2C(=O)CSc3ccccc32)n(C)n1
InChIInChI=1S/C13H14N4OS/c1-9-14-12(16(2)15-9)7-17-10-5-3-4-6-11(10)19-8-13(17)18/h3-6H,7-8H2,1-2H3
InChIKeyFMLDNXZVHYAGOK-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.76
Rot. Bonds2

About 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one

4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one (PubChem CID 72930321) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one
PubChem CID72930321
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one
SMILESCc1nc(CN2C(=O)CSc3ccccc32)n(C)n1
InChIInChI=1S/C13H14N4OS/c1-9-14-12(16(2)15-9)7-17-10-5-3-4-6-11(10)19-8-13(17)18/h3-6H,7-8H2,1-2H3
InChIKeyFMLDNXZVHYAGOK-UHFFFAOYSA-N
XLogP1.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
CID 129255478
4-(1,3-thiazol-4-ylmethyl)-1,4-benzothiazin-3-one
CID 72892833
N-methyl-3-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 72935863
4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one
CID 84616470
ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate
CID 139086294
N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7413113
4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 42786262
N-(5-methyl-2-pyridinyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18106820
(4S)-3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72874900
N-(2,6-dimethylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195903

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one (CID 72930321) is 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one is Cc1nc(CN2C(=O)CSc3ccccc32)n(C)n1.
What is the InChIKey of 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one?
The InChIKey is FMLDNXZVHYAGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-14-12(16(2)15-9)7-17-10-5-3-4-6-11(10)19-8-13(17)18/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one?
4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 274.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 72930321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).