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

C12H11N5O2S — CID 104817590

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide
SMILESCCOc1n[nH]c(NC(=O)c2ccc3ncsc3c2)n1
InChIInChI=1S/C12H11N5O2S/c1-2-19-12-15-11(16-17-12)14-10(18)7-3-4-8-9(5-7)20-6-13-8/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKeyAVJDMZABRFDVFL-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.07
Rot. Bonds4

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

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 104817590) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID104817590
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide
SMILESCCOc1n[nH]c(NC(=O)c2ccc3ncsc3c2)n1
InChIInChI=1S/C12H11N5O2S/c1-2-19-12-15-11(16-17-12)14-10(18)7-3-4-8-9(5-7)20-6-13-8/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKeyAVJDMZABRFDVFL-UHFFFAOYSA-N
XLogP2.07
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
CID 104818136
3-(difluoromethyl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzamide
CID 138024221
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide
CID 104818342
3,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-methoxybenzamide
CID 104817447
N-(3,4-dipropoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 24643722
N-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxamide
CID 112691395
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,5-dimethylthiophene-2-carboxamide
CID 113456543
N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 2488235
N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 44916350
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159
N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 16546690

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide (CID 104817590) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide is CCOc1n[nH]c(NC(=O)c2ccc3ncsc3c2)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is AVJDMZABRFDVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-2-19-12-15-11(16-17-12)14-10(18)7-3-4-8-9(5-7)20-6-13-8/h3-6H,2H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 289.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 104817590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).