ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate

C15H14FN5O3 — CID 2814605

IUPACethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C15H14FN5O3/c1-2-24-12(22)8-20-9-17-14-13(15(20)23)18-19-21(14)7-10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3
InChIKeyBJFBCABPIKLABR-UHFFFAOYSA-N
MW331.31 g/mol
LogP0.74
Rot. Bonds5

About ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate

ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (PubChem CID 2814605) has the molecular formula C15H14FN5O3 and a molecular weight of 331.31 g/mol. Its IUPAC name is ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
PubChem CID2814605
Molecular FormulaC15H14FN5O3
Molecular Weight331.31 g/mol
Exact Mass331.11
IUPAC Nameethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C15H14FN5O3/c1-2-24-12(22)8-20-9-17-14-13(15(20)23)18-19-21(14)7-10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3
InChIKeyBJFBCABPIKLABR-UHFFFAOYSA-N
XLogP0.74
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
6-allyl-3-(4-fluorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 2813777
benzyl [3-(2-fluorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetate
CID 3235587
3-(4-fluorobenzyl)-6-(2-oxo-2-(piperidin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 3235807
3-(4-fluorobenzyl)-6-(2-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3236219
3-[(4-Fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
CID 3238959
3-[(2-Fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3239357
N-cyclopentyl-2-[3-(4-fluorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 3240769
methyl 2-[3-(4-chlorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 3241168
2-{3-[(2-Fluorophenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-6-YL}-N-[(oxolan-2-YL)methyl]acetamide
CID 3241894
Ethyl 2-{3-[(4-chlorophenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-6-YL}propanoate
CID 3241944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (CID 2814605) is ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is CCOC(=O)Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The InChIKey is BJFBCABPIKLABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3/c1-2-24-12(22)8-20-9-17-14-13(15(20)23)18-19-21(14)7-10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate has a molecular weight of 331.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 2814605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).