3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid

C13H14N4O3 — CID 82202621

IUPAC3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1nncc1C(=O)O)NCCc1ccccc1
InChIInChI=1S/C13H14N4O3/c18-12(9-17-11(13(19)20)8-15-16-17)14-7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,18)(H,19,20)
InChIKeyWHGZSSNDMSYLPC-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.34
Rot. Bonds6

About 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid

3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 82202621) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID82202621
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1nncc1C(=O)O)NCCc1ccccc1
InChIInChI=1S/C13H14N4O3/c18-12(9-17-11(13(19)20)8-15-16-17)14-7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,18)(H,19,20)
InChIKeyWHGZSSNDMSYLPC-UHFFFAOYSA-N
XLogP0.34
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-(2-phenylethylamino)ethyl]pyrazole-3-carboxylic acid
CID 19485535
3-[2-(furan-2-ylmethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202614
2-(5-tert-butyltetrazol-1-yl)-N-(2-phenylethyl)acetamide
CID 60548380
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
1-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325040
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 17383605
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 2708445
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
2-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-N-(2-phenylethyl)acetamide
CID 74246092
2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)-N-(2-phenylethyl)acetamide
CID 51052835
1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323925
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8627449

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid (CID 82202621) is 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid is O=C(Cn1nncc1C(=O)O)NCCc1ccccc1.
What is the InChIKey of 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is WHGZSSNDMSYLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(9-17-11(13(19)20)8-15-16-17)14-7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,18)(H,19,20).
What are the key properties of 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid?
3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82202621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).