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

C12H12FN5O3 — CID 79516629

IUPAC1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
SMILESNC(=O)c1c(F)cccc1NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H12FN5O3/c13-7-2-1-3-8(10(7)11(14)19)15-4-5-18-6-9(12(20)21)16-17-18/h1-3,6,15H,4-5H2,(H2,14,19)(H,20,21)
InChIKeyWEPVTQRLBSEMDK-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.33
Rot. Bonds6

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

1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 79516629) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
PubChem CID79516629
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
SMILESNC(=O)c1c(F)cccc1NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H12FN5O3/c13-7-2-1-3-8(10(7)11(14)19)15-4-5-18-6-9(12(20)21)16-17-18/h1-3,6,15H,4-5H2,(H2,14,19)(H,20,21)
InChIKeyWEPVTQRLBSEMDK-UHFFFAOYSA-N
XLogP0.33
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
CID 115457868
1-[2-[(2-fluoro-3-methylbenzoyl)amino]ethyl]triazole-4-carboxylic acid
CID 81480662
1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid
CID 114343389
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
CID 103259296
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-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107532879
1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
CID 107500147
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid (CID 79516629) is 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid is NC(=O)c1c(F)cccc1NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is WEPVTQRLBSEMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c13-7-2-1-3-8(10(7)11(14)19)15-4-5-18-6-9(12(20)21)16-17-18/h1-3,6,15H,4-5H2,(H2,14,19)(H,20,21).
What are the key properties of 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 293.26 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 79516629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).