6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C13H20N4S — CID 60518359

IUPAC6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(C)nc2nc(SCC)nn2c1C
InChIInChI=1S/C13H20N4S/c1-5-7-8-11-9(3)14-12-15-13(18-6-2)16-17(12)10(11)4/h5-8H2,1-4H3
InChIKeyWOFXLHMTMASKRQ-UHFFFAOYSA-N
MW264.40 g/mol
LogP3.20
Rot. Bonds5

About 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 60518359) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID60518359
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(C)nc2nc(SCC)nn2c1C
InChIInChI=1S/C13H20N4S/c1-5-7-8-11-9(3)14-12-15-13(18-6-2)16-17(12)10(11)4/h5-8H2,1-4H3
InChIKeyWOFXLHMTMASKRQ-UHFFFAOYSA-N
XLogP3.20
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 60518359) is 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCc1c(C)nc2nc(SCC)nn2c1C.
What is the InChIKey of 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WOFXLHMTMASKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-5-7-8-11-9(3)14-12-15-13(18-6-2)16-17(12)10(11)4/h5-8H2,1-4H3.
What are the key properties of 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 264.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-ethylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 60518359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).