2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide

C11H9N5OS — CID 126195886

IUPAC2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ncn[nH]3)cc2s1
InChIInChI=1S/C11H9N5OS/c1-6-14-8-3-2-7(4-9(8)18-6)10(17)15-11-12-5-13-16-11/h2-5H,1H3,(H2,12,13,15,16,17)
InChIKeyMFFZOQRFIVKPJS-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.98
Rot. Bonds2

About 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide

2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 126195886) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID126195886
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ncn[nH]3)cc2s1
InChIInChI=1S/C11H9N5OS/c1-6-14-8-3-2-7(4-9(8)18-6)10(17)15-11-12-5-13-16-11/h2-5H,1H3,(H2,12,13,15,16,17)
InChIKeyMFFZOQRFIVKPJS-UHFFFAOYSA-N
XLogP1.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 5210335
N-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 155749287
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68765772
3-methoxy-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 26693829
N-(3-fluoro-4-pyridinyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 57412037
4-(dimethylamino)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30866056
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
3-fluoro-5-methyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 115659809
2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
CID 145100847
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 3386636

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide (CID 126195886) is 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide is Cc1nc2ccc(C(=O)Nc3ncn[nH]3)cc2s1.
What is the InChIKey of 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is MFFZOQRFIVKPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c1-6-14-8-3-2-7(4-9(8)18-6)10(17)15-11-12-5-13-16-11/h2-5H,1H3,(H2,12,13,15,16,17).
What are the key properties of 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide?
2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 259.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 126195886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).