7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine

C16H19N7S — CID 130365277

IUPAC7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(SCc2ccccc2CN2CCCC2)c2n[nH]nc2n1
InChIInChI=1S/C16H19N7S/c17-16-18-14-13(20-22-21-14)15(19-16)24-10-12-6-2-1-5-11(12)9-23-7-3-4-8-23/h1-2,5-6H,3-4,7-10H2,(H3,17,18,19,20,21,22)
InChIKeyQWAOKLOOFQEVCY-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.22
Rot. Bonds5

About 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine

7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 130365277) has the molecular formula C16H19N7S and a molecular weight of 341.44 g/mol. Its IUPAC name is 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine
PubChem CID130365277
Molecular FormulaC16H19N7S
Molecular Weight341.44 g/mol
Exact Mass341.14
IUPAC Name7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(SCc2ccccc2CN2CCCC2)c2n[nH]nc2n1
InChIInChI=1S/C16H19N7S/c17-16-18-14-13(20-22-21-14)15(19-16)24-10-12-6-2-1-5-11(12)9-23-7-3-4-8-23/h1-2,5-6H,3-4,7-10H2,(H3,17,18,19,20,21,22)
InChIKeyQWAOKLOOFQEVCY-UHFFFAOYSA-N
XLogP2.22
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine (CID 130365277) is 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine is Nc1nc(SCc2ccccc2CN2CCCC2)c2n[nH]nc2n1.
What is the InChIKey of 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is QWAOKLOOFQEVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7S/c17-16-18-14-13(20-22-21-14)15(19-16)24-10-12-6-2-1-5-11(12)9-23-7-3-4-8-23/h1-2,5-6H,3-4,7-10H2,(H3,17,18,19,20,21,22).
What are the key properties of 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine?
7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 341.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 130365277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).