benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate

C19H14BrN5O3 — CID 40865079

IUPACbenzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)OCc1ccccc1
InChIInChI=1S/C19H14BrN5O3/c20-14-6-8-15(9-7-14)25-18-17(22-23-25)19(27)24(12-21-18)10-16(26)28-11-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyFADVTUQSVHBVAI-UHFFFAOYSA-N
MW440.26 g/mol
LogP2.48
Rot. Bonds5

About benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate

benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (PubChem CID 40865079) has the molecular formula C19H14BrN5O3 and a molecular weight of 440.26 g/mol. Its IUPAC name is benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
PubChem CID40865079
Molecular FormulaC19H14BrN5O3
Molecular Weight440.26 g/mol
Exact Mass439.03
IUPAC Namebenzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)OCc1ccccc1
InChIInChI=1S/C19H14BrN5O3/c20-14-6-8-15(9-7-14)25-18-17(22-23-25)19(27)24(12-21-18)10-16(26)28-11-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyFADVTUQSVHBVAI-UHFFFAOYSA-N
XLogP2.48
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 3238318
3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 41105864
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
benzyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 648375
N,N-dicyclohexyl-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 47092806
6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780771
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935916
6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 5310015

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The IUPAC name of benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (CID 40865079) is benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The canonical SMILES for benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is O=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The InChIKey is FADVTUQSVHBVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O3/c20-14-6-8-15(9-7-14)25-18-17(22-23-25)19(27)24(12-21-18)10-16(26)28-11-13-4-2-1-3-5-13/h1-9,12H,10-11H2.
What are the key properties of benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate has a molecular weight of 440.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 40865079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).