3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

C11H16N4S — CID 650122

IUPAC3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCCCSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C11H16N4S/c1-4-5-6-16-11-14-13-10-12-8(2)7-9(3)15(10)11/h7H,4-6H2,1-3H3
InChIKeyYDPNJOYYEXTLMR-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.63
Rot. Bonds4

About 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 650122) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID650122
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCCCSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C11H16N4S/c1-4-5-6-16-11-14-13-10-12-8(2)7-9(3)15(10)11/h7H,4-6H2,1-3H3
InChIKeyYDPNJOYYEXTLMR-UHFFFAOYSA-N
XLogP2.63
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 650122) is 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is CCCCSc1nnc2nc(C)cc(C)n12.
What is the InChIKey of 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is YDPNJOYYEXTLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-4-5-6-16-11-14-13-10-12-8(2)7-9(3)15(10)11/h7H,4-6H2,1-3H3.
What are the key properties of 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 236.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 650122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).