6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine

C8H7N9S — CID 139232329

IUPAC6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine
SMILESNc1nc2nncn2c(N)c1/N=N/c1nccs1
InChIInChI=1S/C8H7N9S/c9-5-4(14-16-8-11-1-2-18-8)6(10)17-3-12-15-7(17)13-5/h1-3H,10H2,(H2,9,13,15)/b16-14+
InChIKeyQIUQCMLSYINGOB-JQIJEIRASA-N
MW261.27 g/mol
LogP1.16
Rot. Bonds2

About 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine

6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine (PubChem CID 139232329) has the molecular formula C8H7N9S and a molecular weight of 261.27 g/mol. Its IUPAC name is 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine
PubChem CID139232329
Molecular FormulaC8H7N9S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine
SMILESNc1nc2nncn2c(N)c1/N=N/c1nccs1
InChIInChI=1S/C8H7N9S/c9-5-4(14-16-8-11-1-2-18-8)6(10)17-3-12-15-7(17)13-5/h1-3H,10H2,(H2,9,13,15)/b16-14+
InChIKeyQIUQCMLSYINGOB-JQIJEIRASA-N
XLogP1.16
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine?
The IUPAC name of 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine (CID 139232329) is 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine?
The canonical SMILES for 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine is Nc1nc2nncn2c(N)c1/N=N/c1nccs1.
What is the InChIKey of 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine?
The InChIKey is QIUQCMLSYINGOB-JQIJEIRASA-N. The full InChI is InChI=1S/C8H7N9S/c9-5-4(14-16-8-11-1-2-18-8)6(10)17-3-12-15-7(17)13-5/h1-3H,10H2,(H2,9,13,15)/b16-14+.
What are the key properties of 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine?
6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine has a molecular weight of 261.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-thiazol-2-yldiazenyl)-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 139232329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).