ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H17FN4O3 — CID 4859779

IUPACethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(COC)Nc2ncnn2C1c1cccc(F)c1
InChIInChI=1S/C16H17FN4O3/c1-3-24-15(22)13-12(8-23-2)20-16-18-9-19-21(16)14(13)10-5-4-6-11(17)7-10/h4-7,9,14H,3,8H2,1-2H3,(H,18,19,20)
InChIKeyKAJJSHHVBVIXHV-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.90
Rot. Bonds5

About ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4859779) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4859779
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Nameethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(COC)Nc2ncnn2C1c1cccc(F)c1
InChIInChI=1S/C16H17FN4O3/c1-3-24-15(22)13-12(8-23-2)20-16-18-9-19-21(16)14(13)10-5-4-6-11(17)7-10/h4-7,9,14H,3,8H2,1-2H3,(H,18,19,20)
InChIKeyKAJJSHHVBVIXHV-UHFFFAOYSA-N
XLogP1.90
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-ethyl-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135671841
ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611639
ethyl 7-(3-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3160686
ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140762
methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135949612
ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4860390
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl (7R)-5-propyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 734005
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
ethyl 7-(4-chlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942260
ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140772
ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140823

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4859779) is ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(COC)Nc2ncnn2C1c1cccc(F)c1.
What is the InChIKey of ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KAJJSHHVBVIXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-3-24-15(22)13-12(8-23-2)20-16-18-9-19-21(16)14(13)10-5-4-6-11(17)7-10/h4-7,9,14H,3,8H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-fluorophenyl)-5-(methoxymethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4859779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).