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

C9H7N5S2 — CID 63229248

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(Sc3ncn[nH]3)sc2c1
InChIInChI=1S/C9H7N5S2/c10-5-1-2-6-7(3-5)15-9(13-6)16-8-11-4-12-14-8/h1-4H,10H2,(H,11,12,14)
InChIKeyRGQBHJZUVDXURS-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.15
Rot. Bonds2

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

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine (PubChem CID 63229248) has the molecular formula C9H7N5S2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine
PubChem CID63229248
Molecular FormulaC9H7N5S2
Molecular Weight249.32 g/mol
Exact Mass249.01
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(Sc3ncn[nH]3)sc2c1
InChIInChI=1S/C9H7N5S2/c10-5-1-2-6-7(3-5)15-9(13-6)16-8-11-4-12-14-8/h1-4H,10H2,(H,11,12,14)
InChIKeyRGQBHJZUVDXURS-UHFFFAOYSA-N
XLogP2.15
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine (CID 63229248) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(Sc3ncn[nH]3)sc2c1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine?
The InChIKey is RGQBHJZUVDXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5S2/c10-5-1-2-6-7(3-5)15-9(13-6)16-8-11-4-12-14-8/h1-4H,10H2,(H,11,12,14).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine has a molecular weight of 249.32 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63229248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).