1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine

C20H22N8O2S2 — CID 58976417

IUPAC1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)n(-c4nc5ccccc5s4)n3)c2)CC1
InChIInChI=1S/C20H22N8O2S2/c1-26-9-11-27(12-10-26)32(29,30)15-6-4-5-14(13-15)22-19-24-18(21)28(25-19)20-23-16-7-2-3-8-17(16)31-20/h2-8,13H,9-12H2,1H3,(H3,21,22,24,25)
InChIKeyIJBIRPRRHJLQHS-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.14
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976417) has the molecular formula C20H22N8O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine
PubChem CID58976417
Molecular FormulaC20H22N8O2S2
Molecular Weight470.58 g/mol
Exact Mass470.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)n(-c4nc5ccccc5s4)n3)c2)CC1
InChIInChI=1S/C20H22N8O2S2/c1-26-9-11-27(12-10-26)32(29,30)15-6-4-5-14(13-15)22-19-24-18(21)28(25-19)20-23-16-7-2-3-8-17(16)31-20/h2-8,13H,9-12H2,1H3,(H3,21,22,24,25)
InChIKeyIJBIRPRRHJLQHS-UHFFFAOYSA-N
XLogP2.14
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine (CID 58976417) is 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine is CN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)n(-c4nc5ccccc5s4)n3)c2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is IJBIRPRRHJLQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S2/c1-26-9-11-27(12-10-26)32(29,30)15-6-4-5-14(13-15)22-19-24-18(21)28(25-19)20-23-16-7-2-3-8-17(16)31-20/h2-8,13H,9-12H2,1H3,(H3,21,22,24,25).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 470.58 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).