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

C14H12Cl2N4S — CID 716715

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(SCc3ccc(Cl)cc3Cl)nnc2n1
InChIInChI=1S/C14H12Cl2N4S/c1-8-5-9(2)20-13(17-8)18-19-14(20)21-7-10-3-4-11(15)6-12(10)16/h3-6H,7H2,1-2H3
InChIKeyJKCOJLVRIKNVLI-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.34
Rot. Bonds3

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 716715) has the molecular formula C14H12Cl2N4S and a molecular weight of 339.25 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID716715
Molecular FormulaC14H12Cl2N4S
Molecular Weight339.25 g/mol
Exact Mass338.02
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(SCc3ccc(Cl)cc3Cl)nnc2n1
InChIInChI=1S/C14H12Cl2N4S/c1-8-5-9(2)20-13(17-8)18-19-14(20)21-7-10-3-4-11(15)6-12(10)16/h3-6H,7H2,1-2H3
InChIKeyJKCOJLVRIKNVLI-UHFFFAOYSA-N
XLogP4.34
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 716715) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1cc(C)n2c(SCc3ccc(Cl)cc3Cl)nnc2n1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is JKCOJLVRIKNVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4S/c1-8-5-9(2)20-13(17-8)18-19-14(20)21-7-10-3-4-11(15)6-12(10)16/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 339.25 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 716715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).