6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine

C12H13N5S — CID 65348821

IUPAC6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine
SMILESCC(C)c1nc(-c2ccc3nc(N)sc3c2)n[nH]1
InChIInChI=1S/C12H13N5S/c1-6(2)10-15-11(17-16-10)7-3-4-8-9(5-7)18-12(13)14-8/h3-6H,1-2H3,(H2,13,14)(H,15,16,17)
InChIKeyHGQHMYVBMJLXMK-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.79
Rot. Bonds2

About 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine

6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 65348821) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine
PubChem CID65348821
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine
SMILESCC(C)c1nc(-c2ccc3nc(N)sc3c2)n[nH]1
InChIInChI=1S/C12H13N5S/c1-6(2)10-15-11(17-16-10)7-3-4-8-9(5-7)18-12(13)14-8/h3-6H,1-2H3,(H2,13,14)(H,15,16,17)
InChIKeyHGQHMYVBMJLXMK-UHFFFAOYSA-N
XLogP2.79
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine (CID 65348821) is 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine is CC(C)c1nc(-c2ccc3nc(N)sc3c2)n[nH]1.
What is the InChIKey of 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is HGQHMYVBMJLXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-6(2)10-15-11(17-16-10)7-3-4-8-9(5-7)18-12(13)14-8/h3-6H,1-2H3,(H2,13,14)(H,15,16,17).
What are the key properties of 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine?
6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 259.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 65348821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).