3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H17FN4O3 — CID 31431450

IUPAC3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCCCOc3ccc(F)cc3)nc2n1
InChIInChI=1S/C17H17FN4O3/c1-11-10-12(2)22-17(19-11)20-15(21-22)16(23)25-9-3-8-24-14-6-4-13(18)5-7-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMTKOBZPYUSPEJZ-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.51
Rot. Bonds6

About 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 31431450) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID31431450
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCCCOc3ccc(F)cc3)nc2n1
InChIInChI=1S/C17H17FN4O3/c1-11-10-12(2)22-17(19-11)20-15(21-22)16(23)25-9-3-8-24-14-6-4-13(18)5-7-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMTKOBZPYUSPEJZ-UHFFFAOYSA-N
XLogP2.51
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5,7-dimethyl-2-(phenoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 935042
2-{[2-(4-Fluorophenoxy)ethyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2510926
2-[2-(2-Fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2576526
5-(4-Methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 667388
2-(3-Bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2410622
2-(4-Methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2551439
2-(4-Fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2570053
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N'-(2-phenoxyacetyl)acetohydrazide
CID 8057131
N'-{7-[1-(3-fluorophenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N,N-dimethyliminoformamide
CID 9634425
7-(difluoromethyl)-N-(4-ethoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 974422
2-(4-Bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2430016
2-(2-Methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2530893

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 31431450) is 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCCCOc3ccc(F)cc3)nc2n1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is MTKOBZPYUSPEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-11-10-12(2)22-17(19-11)20-15(21-22)16(23)25-9-3-8-24-14-6-4-13(18)5-7-14/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 31431450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).