2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid

C19H17N5O5 — CID 123550322

IUPAC2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid
SMILESCOc1ccccc1CCc1cn(CC(=O)O)c(=O)c2nn(-c3ncco3)nc12
InChIInChI=1S/C19H17N5O5/c1-28-14-5-3-2-4-12(14)6-7-13-10-23(11-15(25)26)18(27)17-16(13)21-24(22-17)19-20-8-9-29-19/h2-5,8-10H,6-7,11H2,1H3,(H,25,26)
InChIKeyNVRUWHTTXJTCCP-UHFFFAOYSA-N
MW395.38 g/mol
LogP1.45
Rot. Bonds7

About 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid

2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid (PubChem CID 123550322) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid
PubChem CID123550322
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid
SMILESCOc1ccccc1CCc1cn(CC(=O)O)c(=O)c2nn(-c3ncco3)nc12
InChIInChI=1S/C19H17N5O5/c1-28-14-5-3-2-4-12(14)6-7-13-10-23(11-15(25)26)18(27)17-16(13)21-24(22-17)19-20-8-9-29-19/h2-5,8-10H,6-7,11H2,1H3,(H,25,26)
InChIKeyNVRUWHTTXJTCCP-UHFFFAOYSA-N
XLogP1.45
TPSA125.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
CID 121286762
2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid
CID 123798146
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N-[2-(2-methoxyphenyl)ethyl]-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595396
3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol
CID 144744437

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid (CID 123550322) is 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid is COc1ccccc1CCc1cn(CC(=O)O)c(=O)c2nn(-c3ncco3)nc12.
What is the InChIKey of 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid?
The InChIKey is NVRUWHTTXJTCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-28-14-5-3-2-4-12(14)6-7-13-10-23(11-15(25)26)18(27)17-16(13)21-24(22-17)19-20-8-9-29-19/h2-5,8-10H,6-7,11H2,1H3,(H,25,26).
What are the key properties of 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid?
2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid has a molecular weight of 395.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123550322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).