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

C12H18N4S — CID 2998712

IUPAC5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(SCCC(C)C)nnc2n1
InChIInChI=1S/C12H18N4S/c1-8(2)5-6-17-12-15-14-11-13-9(3)7-10(4)16(11)12/h7-8H,5-6H2,1-4H3
InChIKeyJGSCDJWILLJBCG-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.88
Rot. Bonds4

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

5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 2998712) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID2998712
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(SCCC(C)C)nnc2n1
InChIInChI=1S/C12H18N4S/c1-8(2)5-6-17-12-15-14-11-13-9(3)7-10(4)16(11)12/h7-8H,5-6H2,1-4H3
InChIKeyJGSCDJWILLJBCG-UHFFFAOYSA-N
XLogP2.88
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine (CID 2998712) is 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1cc(C)n2c(SCCC(C)C)nnc2n1.
What is the InChIKey of 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is JGSCDJWILLJBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-8(2)5-6-17-12-15-14-11-13-9(3)7-10(4)16(11)12/h7-8H,5-6H2,1-4H3.
What are the key properties of 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 250.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 2998712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).