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

C11H10N6S — CID 130365207

IUPAC7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(SCc2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C11H10N6S/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)
InChIKeyJCXGSVSNHIOMPG-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.62
Rot. Bonds3

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

7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 130365207) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine
PubChem CID130365207
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(SCc2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C11H10N6S/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)
InChIKeyJCXGSVSNHIOMPG-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 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine (CID 130365207) is 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine is Nc1nc(SCc2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is JCXGSVSNHIOMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c12-11-13-9-8(15-17-16-9)10(14-11)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 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine?
7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-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 7-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 130365207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).