1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid

C13H13FN4O3 — CID 81480662

IUPAC1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCc1cccc(C(=O)NCCn2cc(C(=O)O)nn2)c1F
InChIInChI=1S/C13H13FN4O3/c1-8-3-2-4-9(11(8)14)12(19)15-5-6-18-7-10(13(20)21)16-17-18/h2-4,7H,5-6H2,1H3,(H,15,19)(H,20,21)
InChIKeyQNVKZPLNBULRBG-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.85
Rot. Bonds5

About 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 81480662) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID81480662
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCc1cccc(C(=O)NCCn2cc(C(=O)O)nn2)c1F
InChIInChI=1S/C13H13FN4O3/c1-8-3-2-4-9(11(8)14)12(19)15-5-6-18-7-10(13(20)21)16-17-18/h2-4,7H,5-6H2,1H3,(H,15,19)(H,20,21)
InChIKeyQNVKZPLNBULRBG-UHFFFAOYSA-N
XLogP0.85
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid
CID 114343389
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
1-[2-[(2-methylpyridine-4-carbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 106752673
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
2-[(2-fluoro-3-methylbenzoyl)amino]ethyl carbamate
CID 83210686
N-decyl-2-fluoro-3-methylbenzamide
CID 81479719
2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82803193

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid (CID 81480662) is 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid is Cc1cccc(C(=O)NCCn2cc(C(=O)O)nn2)c1F.
What is the InChIKey of 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is QNVKZPLNBULRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-8-3-2-4-9(11(8)14)12(19)15-5-6-18-7-10(13(20)21)16-17-18/h2-4,7H,5-6H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 81480662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).