5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid

C13H15N5O3 — CID 103118960

IUPAC5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1CC(=O)Nc1ccccc1
InChIInChI=1S/C13H15N5O3/c14-7-6-10-12(13(20)21)16-17-18(10)8-11(19)15-9-4-2-1-3-5-9/h1-5H,6-8,14H2,(H,15,19)(H,20,21)
InChIKeyCMDCYXHFDIMTNM-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.12
Rot. Bonds6

About 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid

5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid (PubChem CID 103118960) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
PubChem CID103118960
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1CC(=O)Nc1ccccc1
InChIInChI=1S/C13H15N5O3/c14-7-6-10-12(13(20)21)16-17-18(10)8-11(19)15-9-4-2-1-3-5-9/h1-5H,6-8,14H2,(H,15,19)(H,20,21)
InChIKeyCMDCYXHFDIMTNM-UHFFFAOYSA-N
XLogP0.12
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103118988
5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103119270
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233
1-[2-(2-carbamoylanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 94935368
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853607
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
CID 22423731
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-ethylphenyl)triazole-4-carboxamide
CID 50927865

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid (CID 103118960) is 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid is NCCc1c(C(=O)O)nnn1CC(=O)Nc1ccccc1.
What is the InChIKey of 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid?
The InChIKey is CMDCYXHFDIMTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-7-6-10-12(13(20)21)16-17-18(10)8-11(19)15-9-4-2-1-3-5-9/h1-5H,6-8,14H2,(H,15,19)(H,20,21).
What are the key properties of 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103118960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).