2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine

C13H10N6S2 — CID 61370417

IUPAC2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine
SMILESCc1cc(Sc2nc3ccc(N)cc3s2)n2ncnc2n1
InChIInChI=1S/C13H10N6S2/c1-7-4-11(19-12(17-7)15-6-16-19)21-13-18-9-3-2-8(14)5-10(9)20-13/h2-6H,14H2,1H3
InChIKeyORWPRYRSZRXOQA-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.78
Rot. Bonds2

About 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine

2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine (PubChem CID 61370417) has the molecular formula C13H10N6S2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine
PubChem CID61370417
Molecular FormulaC13H10N6S2
Molecular Weight314.40 g/mol
Exact Mass314.04
IUPAC Name2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine
SMILESCc1cc(Sc2nc3ccc(N)cc3s2)n2ncnc2n1
InChIInChI=1S/C13H10N6S2/c1-7-4-11(19-12(17-7)15-6-16-19)21-13-18-9-3-2-8(14)5-10(9)20-13/h2-6H,14H2,1H3
InChIKeyORWPRYRSZRXOQA-UHFFFAOYSA-N
XLogP2.78
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine (CID 61370417) is 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine is Cc1cc(Sc2nc3ccc(N)cc3s2)n2ncnc2n1.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine?
The InChIKey is ORWPRYRSZRXOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6S2/c1-7-4-11(19-12(17-7)15-6-16-19)21-13-18-9-3-2-8(14)5-10(9)20-13/h2-6H,14H2,1H3.
What are the key properties of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine?
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine has a molecular weight of 314.40 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 61370417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).