2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

C12H14N4S — CID 126708513

IUPAC2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1cnnc(C2CCCc3nc(C)sc32)n1
InChIInChI=1S/C12H14N4S/c1-7-6-13-16-12(14-7)9-4-3-5-10-11(9)17-8(2)15-10/h6,9H,3-5H2,1-2H3
InChIKeyJJYDUFPNUASTGM-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.41
Rot. Bonds1

About 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 126708513) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID126708513
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1cnnc(C2CCCc3nc(C)sc32)n1
InChIInChI=1S/C12H14N4S/c1-7-6-13-16-12(14-7)9-4-3-5-10-11(9)17-8(2)15-10/h6,9H,3-5H2,1-2H3
InChIKeyJJYDUFPNUASTGM-UHFFFAOYSA-N
XLogP2.41
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 126708513) is 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1cnnc(C2CCCc3nc(C)sc32)n1.
What is the InChIKey of 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is JJYDUFPNUASTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-7-6-13-16-12(14-7)9-4-3-5-10-11(9)17-8(2)15-10/h6,9H,3-5H2,1-2H3.
What are the key properties of 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 246.34 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(5-methyl-1,2,4-triazin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 126708513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).