1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid

C13H15N5O3 — CID 103233895

IUPAC1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
SMILESCC(=O)Nc1cccc(NCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C13H15N5O3/c1-9(19)15-11-4-2-3-10(7-11)14-5-6-18-8-12(13(20)21)16-17-18/h2-4,7-8,14H,5-6H2,1H3,(H,15,19)(H,20,21)
InChIKeyNBCRJEQGKILHNX-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.05
Rot. Bonds6

About 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid

1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 103233895) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
PubChem CID103233895
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
SMILESCC(=O)Nc1cccc(NCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C13H15N5O3/c1-9(19)15-11-4-2-3-10(7-11)14-5-6-18-8-12(13(20)21)16-17-18/h2-4,7-8,14H,5-6H2,1H3,(H,15,19)(H,20,21)
InChIKeyNBCRJEQGKILHNX-UHFFFAOYSA-N
XLogP1.05
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
CID 103233825
1-[2-[(6-ethoxy-3-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103257266
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid
CID 103236396
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid
CID 81480662
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
N-[3-[2-(2-oxoimidazolidin-1-yl)ethylamino]phenyl]acetamide
CID 28579397
1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 114598311

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid (CID 103233895) is 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid is CC(=O)Nc1cccc(NCCn2cc(C(=O)O)nn2)c1.
What is the InChIKey of 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is NBCRJEQGKILHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-9(19)15-11-4-2-3-10(7-11)14-5-6-18-8-12(13(20)21)16-17-18/h2-4,7-8,14H,5-6H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103233895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).