[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H12FN5O3 — CID 17457503

IUPAC[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCc3ncc(-c4ccc(F)cc4)o3)nn12
InChIInChI=1S/C17H12FN5O3/c1-10-6-7-19-17-21-15(22-23(10)17)16(24)25-9-14-20-8-13(26-14)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3
InChIKeyXJPWGUCXFZAHAD-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.58
Rot. Bonds4

About [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 17457503) has the molecular formula C17H12FN5O3 and a molecular weight of 353.31 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID17457503
Molecular FormulaC17H12FN5O3
Molecular Weight353.31 g/mol
Exact Mass353.09
IUPAC Name[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCc3ncc(-c4ccc(F)cc4)o3)nn12
InChIInChI=1S/C17H12FN5O3/c1-10-6-7-19-17-21-15(22-23(10)17)16(24)25-9-14-20-8-13(26-14)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3
InChIKeyXJPWGUCXFZAHAD-UHFFFAOYSA-N
XLogP2.58
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 17457503) is [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCc3ncc(-c4ccc(F)cc4)o3)nn12.
What is the InChIKey of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is XJPWGUCXFZAHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3/c1-10-6-7-19-17-21-15(22-23(10)17)16(24)25-9-14-20-8-13(26-14)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 353.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 17457503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).