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

C14H13ClN4S — CID 712811

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1
InChIInChI=1S/C14H13ClN4S/c1-9-7-10(2)19-13(16-9)17-18-14(19)20-8-11-5-3-4-6-12(11)15/h3-7H,8H2,1-2H3
InChIKeyDTXISKFUVTXHTD-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.69
Rot. Bonds3

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

3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 712811) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID712811
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1
InChIInChI=1S/C14H13ClN4S/c1-9-7-10(2)19-13(16-9)17-18-14(19)20-8-11-5-3-4-6-12(11)15/h3-7H,8H2,1-2H3
InChIKeyDTXISKFUVTXHTD-UHFFFAOYSA-N
XLogP3.69
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 712811) is 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is DTXISKFUVTXHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c1-9-7-10(2)19-13(16-9)17-18-14(19)20-8-11-5-3-4-6-12(11)15/h3-7H,8H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 304.81 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 712811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).