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

C16H14ClF3N4O — CID 76684923

IUPAC2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2nc(CCCOc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C16H14ClF3N4O/c1-10-9-13(16(18,19)20)24-15(21-10)22-14(23-24)3-2-8-25-12-6-4-11(17)5-7-12/h4-7,9H,2-3,8H2,1H3
InChIKeyGOHCSGRRSUFFAG-UHFFFAOYSA-N
MW370.76 g/mol
LogP4.12
Rot. Bonds5

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

2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 76684923) has the molecular formula C16H14ClF3N4O and a molecular weight of 370.76 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID76684923
Molecular FormulaC16H14ClF3N4O
Molecular Weight370.76 g/mol
Exact Mass370.08
IUPAC Name2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2nc(CCCOc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C16H14ClF3N4O/c1-10-9-13(16(18,19)20)24-15(21-10)22-14(23-24)3-2-8-25-12-6-4-11(17)5-7-12/h4-7,9H,2-3,8H2,1H3
InChIKeyGOHCSGRRSUFFAG-UHFFFAOYSA-N
XLogP4.12
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 76684923) is 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C(F)(F)F)n2nc(CCCOc3ccc(Cl)cc3)nc2n1.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is GOHCSGRRSUFFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O/c1-10-9-13(16(18,19)20)24-15(21-10)22-14(23-24)3-2-8-25-12-6-4-11(17)5-7-12/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 370.76 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propyl]-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 76684923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).