5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide

C13H13ClN4O2S — CID 27443749

IUPAC5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1nnc2n1CCCS2
InChIInChI=1S/C13H13ClN4O2S/c1-20-10-4-3-8(14)7-9(10)11(19)15-12-16-17-13-18(12)5-2-6-21-13/h3-4,7H,2,5-6H2,1H3,(H,15,16,19)
InChIKeyWUBRITMVEKFZGR-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.69
Rot. Bonds3

About 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide

5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide (PubChem CID 27443749) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide
PubChem CID27443749
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1nnc2n1CCCS2
InChIInChI=1S/C13H13ClN4O2S/c1-20-10-4-3-8(14)7-9(10)11(19)15-12-16-17-13-18(12)5-2-6-21-13/h3-4,7H,2,5-6H2,1H3,(H,15,16,19)
InChIKeyWUBRITMVEKFZGR-UHFFFAOYSA-N
XLogP2.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide (CID 27443749) is 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)Nc1nnc2n1CCCS2.
What is the InChIKey of 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide?
The InChIKey is WUBRITMVEKFZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-20-10-4-3-8(14)7-9(10)11(19)15-12-16-17-13-18(12)5-2-6-21-13/h3-4,7H,2,5-6H2,1H3,(H,15,16,19).
What are the key properties of 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide?
5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide has a molecular weight of 324.79 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-2-methoxybenzamide is sourced from PubChem (CID 27443749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).