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

C13H8ClF3N4 — CID 2470248

IUPAC7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(-c2ccc(Cl)cc2)nc2nnc(C(F)(F)F)n12
InChIInChI=1S/C13H8ClF3N4/c1-7-6-10(8-2-4-9(14)5-3-8)18-12-20-19-11(21(7)12)13(15,16)17/h2-6H,1H3
InChIKeySMHVDWDFKAKRSH-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.77
Rot. Bonds1

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

7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 2470248) has the molecular formula C13H8ClF3N4 and a molecular weight of 312.68 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID2470248
Molecular FormulaC13H8ClF3N4
Molecular Weight312.68 g/mol
Exact Mass312.04
IUPAC Name7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(-c2ccc(Cl)cc2)nc2nnc(C(F)(F)F)n12
InChIInChI=1S/C13H8ClF3N4/c1-7-6-10(8-2-4-9(14)5-3-8)18-12-20-19-11(21(7)12)13(15,16)17/h2-6H,1H3
InChIKeySMHVDWDFKAKRSH-UHFFFAOYSA-N
XLogP3.77
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine (CID 2470248) is 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1cc(-c2ccc(Cl)cc2)nc2nnc(C(F)(F)F)n12.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is SMHVDWDFKAKRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4/c1-7-6-10(8-2-4-9(14)5-3-8)18-12-20-19-11(21(7)12)13(15,16)17/h2-6H,1H3.
What are the key properties of 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 312.68 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 2470248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).