2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid

C12H12FN5O3 — CID 115457868

IUPAC2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
SMILESNC(=O)c1c(F)cccc1NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H12FN5O3/c13-8-2-1-3-9(11(8)12(14)21)15-4-7-5-18(17-16-7)6-10(19)20/h1-3,5,15H,4,6H2,(H2,14,21)(H,19,20)
InChIKeyGBTRCYFKPWYPMD-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.21
Rot. Bonds6

About 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid

2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457868) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
PubChem CID115457868
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
SMILESNC(=O)c1c(F)cccc1NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H12FN5O3/c13-8-2-1-3-9(11(8)12(14)21)15-4-7-5-18(17-16-7)6-10(19)20/h1-3,5,15H,4,6H2,(H2,14,21)(H,19,20)
InChIKeyGBTRCYFKPWYPMD-UHFFFAOYSA-N
XLogP0.21
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 ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 114558604
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
CID 115457920
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897
2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
CID 116599735
2-fluoro-5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66268282
2-[4-[[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698426
3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
CID 79515578
2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457928
2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid
CID 114901173
2-[4-(ethylaminomethyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 66194658

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid (CID 115457868) is 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid is NC(=O)c1c(F)cccc1NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid?
The InChIKey is GBTRCYFKPWYPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c13-8-2-1-3-9(11(8)12(14)21)15-4-7-5-18(17-16-7)6-10(19)20/h1-3,5,15H,4,6H2,(H2,14,21)(H,19,20).
What are the key properties of 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid?
2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid has a molecular weight of 293.26 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).