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

C12H6ClF3N4 — CID 895690

IUPAC5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2ncnn12
InChIInChI=1S/C12H6ClF3N4/c13-8-3-1-7(2-4-8)9-5-10(12(14,15)16)20-11(19-9)17-6-18-20/h1-6H
InChIKeyMPEVKSVPPGWXTH-UHFFFAOYSA-N
MW298.66 g/mol
LogP3.46
Rot. Bonds1

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

5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 895690) has the molecular formula C12H6ClF3N4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID895690
Molecular FormulaC12H6ClF3N4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2ncnn12
InChIInChI=1S/C12H6ClF3N4/c13-8-3-1-7(2-4-8)9-5-10(12(14,15)16)20-11(19-9)17-6-18-20/h1-6H
InChIKeyMPEVKSVPPGWXTH-UHFFFAOYSA-N
XLogP3.46
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 895690) is 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2ncnn12.
What is the InChIKey of 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MPEVKSVPPGWXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4/c13-8-3-1-7(2-4-8)9-5-10(12(14,15)16)20-11(19-9)17-6-18-20/h1-6H.
What are the key properties of 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 298.66 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 895690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).