2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C14H12ClFN4S — CID 757615

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3c(F)cccc3Cl)nc2n1
InChIInChI=1S/C14H12ClFN4S/c1-8-6-9(2)20-13(17-8)18-14(19-20)21-7-10-11(15)4-3-5-12(10)16/h3-6H,7H2,1-2H3
InChIKeyXZVIRUPNOWLDGW-UHFFFAOYSA-N
MW322.80 g/mol
LogP3.83
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 757615) has the molecular formula C14H12ClFN4S and a molecular weight of 322.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID757615
Molecular FormulaC14H12ClFN4S
Molecular Weight322.80 g/mol
Exact Mass322.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCc3c(F)cccc3Cl)nc2n1
InChIInChI=1S/C14H12ClFN4S/c1-8-6-9(2)20-13(17-8)18-14(19-20)21-7-10-11(15)4-3-5-12(10)16/h3-6H,7H2,1-2H3
InChIKeyXZVIRUPNOWLDGW-UHFFFAOYSA-N
XLogP3.83
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 757615) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCc3c(F)cccc3Cl)nc2n1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XZVIRUPNOWLDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4S/c1-8-6-9(2)20-13(17-8)18-14(19-20)21-7-10-11(15)4-3-5-12(10)16/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 322.80 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 757615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).