3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate

C17H17FN4O2 — CID 47067885

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate
SMILESCc1cc(C)n2nc(CCCOC(=O)c3cccc(F)c3)nc2n1
InChIInChI=1S/C17H17FN4O2/c1-11-9-12(2)22-17(19-11)20-15(21-22)7-4-8-24-16(23)13-5-3-6-14(18)10-13/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyOEGYRZCSJHXCQA-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.67
Rot. Bonds5

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate (PubChem CID 47067885) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate
PubChem CID47067885
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate
SMILESCc1cc(C)n2nc(CCCOC(=O)c3cccc(F)c3)nc2n1
InChIInChI=1S/C17H17FN4O2/c1-11-9-12(2)22-17(19-11)20-15(21-22)7-4-8-24-16(23)13-5-3-6-14(18)10-13/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyOEGYRZCSJHXCQA-UHFFFAOYSA-N
XLogP2.67
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate (CID 47067885) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate is Cc1cc(C)n2nc(CCCOC(=O)c3cccc(F)c3)nc2n1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate?
The InChIKey is OEGYRZCSJHXCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-11-9-12(2)22-17(19-11)20-15(21-22)7-4-8-24-16(23)13-5-3-6-14(18)10-13/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate has a molecular weight of 328.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl 3-fluorobenzoate is sourced from PubChem (CID 47067885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).