3-propylsulfanyltriazolo[4,5-d]pyrimidine

C7H9N5S — CID 139891675

IUPAC3-propylsulfanyltriazolo[4,5-d]pyrimidine
SMILESCCCSn1nnc2cncnc21
InChIInChI=1S/C7H9N5S/c1-2-3-13-12-7-6(10-11-12)4-8-5-9-7/h4-5H,2-3H2,1H3
InChIKeyXQJNEJOOEXYMDQ-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.13
Rot. Bonds3

About 3-propylsulfanyltriazolo[4,5-d]pyrimidine

3-propylsulfanyltriazolo[4,5-d]pyrimidine (PubChem CID 139891675) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-propylsulfanyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-propylsulfanyltriazolo[4,5-d]pyrimidine
PubChem CID139891675
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name3-propylsulfanyltriazolo[4,5-d]pyrimidine
SMILESCCCSn1nnc2cncnc21
InChIInChI=1S/C7H9N5S/c1-2-3-13-12-7-6(10-11-12)4-8-5-9-7/h4-5H,2-3H2,1H3
InChIKeyXQJNEJOOEXYMDQ-UHFFFAOYSA-N
XLogP1.13
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-propylsulfanyltriazolo[4,5-d]pyrimidine (CID 139891675) is 3-propylsulfanyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-propylsulfanyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-propylsulfanyltriazolo[4,5-d]pyrimidine is CCCSn1nnc2cncnc21.
What is the InChIKey of 3-propylsulfanyltriazolo[4,5-d]pyrimidine?
The InChIKey is XQJNEJOOEXYMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-2-3-13-12-7-6(10-11-12)4-8-5-9-7/h4-5H,2-3H2,1H3.
What are the key properties of 3-propylsulfanyltriazolo[4,5-d]pyrimidine?
3-propylsulfanyltriazolo[4,5-d]pyrimidine has a molecular weight of 195.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 139891675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).