5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine

C11H10N6S — CID 50993061

IUPAC5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(SCc2ccccc2)nc2n[nH]nc12
InChIInChI=1S/C11H10N6S/c12-9-8-10(16-17-15-8)14-11(13-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)
InChIKeyHNNPOEHMYJCGQP-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.62
Rot. Bonds3

About 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine

5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 50993061) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
PubChem CID50993061
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(SCc2ccccc2)nc2n[nH]nc12
InChIInChI=1S/C11H10N6S/c12-9-8-10(16-17-15-8)14-11(13-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)
InChIKeyHNNPOEHMYJCGQP-UHFFFAOYSA-N
XLogP1.62
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine (CID 50993061) is 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine is Nc1nc(SCc2ccccc2)nc2n[nH]nc12.
What is the InChIKey of 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is HNNPOEHMYJCGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c12-9-8-10(16-17-15-8)14-11(13-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17).
What are the key properties of 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine?
5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 258.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 50993061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).