5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

C13H8ClF3N4 — CID 89242629

IUPAC5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1ccc(-c2cc3nc(C(F)(F)F)nn3c(Cl)n2)cc1
InChIInChI=1S/C13H8ClF3N4/c1-7-2-4-8(5-3-7)9-6-10-19-11(13(15,16)17)20-21(10)12(14)18-9/h2-6H,1H3
InChIKeyBTNIIUQTHSAYFB-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.77
Rot. Bonds1

About 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 89242629) has the molecular formula C13H8ClF3N4 and a molecular weight of 312.68 g/mol. Its IUPAC name is 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID89242629
Molecular FormulaC13H8ClF3N4
Molecular Weight312.68 g/mol
Exact Mass312.04
IUPAC Name5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1ccc(-c2cc3nc(C(F)(F)F)nn3c(Cl)n2)cc1
InChIInChI=1S/C13H8ClF3N4/c1-7-2-4-8(5-3-7)9-6-10-19-11(13(15,16)17)20-21(10)12(14)18-9/h2-6H,1H3
InChIKeyBTNIIUQTHSAYFB-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 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (CID 89242629) is 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is Cc1ccc(-c2cc3nc(C(F)(F)F)nn3c(Cl)n2)cc1.
What is the InChIKey of 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is BTNIIUQTHSAYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4/c1-7-2-4-8(5-3-7)9-6-10-19-11(13(15,16)17)20-21(10)12(14)18-9/h2-6H,1H3.
What are the key properties of 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]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 5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 89242629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).