5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine

C11H14N4S — CID 716720

IUPAC5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESC=C(C)CSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C11H14N4S/c1-7(2)6-16-11-14-13-10-12-8(3)5-9(4)15(10)11/h5H,1,6H2,2-4H3
InChIKeyMFHRYZSWYBTONK-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.41
Rot. Bonds3

About 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine

5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 716720) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID716720
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESC=C(C)CSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C11H14N4S/c1-7(2)6-16-11-14-13-10-12-8(3)5-9(4)15(10)11/h5H,1,6H2,2-4H3
InChIKeyMFHRYZSWYBTONK-UHFFFAOYSA-N
XLogP2.41
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine (CID 716720) is 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine is C=C(C)CSc1nnc2nc(C)cc(C)n12.
What is the InChIKey of 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is MFHRYZSWYBTONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-7(2)6-16-11-14-13-10-12-8(3)5-9(4)15(10)11/h5H,1,6H2,2-4H3.
What are the key properties of 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 234.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 716720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).