1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid

C14H16N4O4 — CID 82202406

IUPAC1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CC(=O)NCc1ccccc1
InChIInChI=1S/C14H16N4O4/c1-22-9-11-13(14(20)21)16-17-18(11)8-12(19)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,19)(H,20,21)
InChIKeyPAXCZZHONLZCAP-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.44
Rot. Bonds7

About 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid

1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 82202406) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID82202406
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CC(=O)NCc1ccccc1
InChIInChI=1S/C14H16N4O4/c1-22-9-11-13(14(20)21)16-17-18(11)8-12(19)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,19)(H,20,21)
InChIKeyPAXCZZHONLZCAP-UHFFFAOYSA-N
XLogP0.44
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(methoxymethyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxylic acid
CID 82202427
1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643327
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643384
5-(methoxymethyl)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 94946118
5-ethyl-1-[2-(2-methoxyethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059798
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 102645880
5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94946232

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid (CID 82202406) is 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1CC(=O)NCc1ccccc1.
What is the InChIKey of 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is PAXCZZHONLZCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-22-9-11-13(14(20)21)16-17-18(11)8-12(19)15-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).