2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid

C12H12ClFN4O2 — CID 102858561

IUPAC2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(Cc2cccc(Cl)c2F)nn1)C(=O)O
InChIInChI=1S/C12H12ClFN4O2/c13-9-3-1-2-7(11(9)14)5-18-6-8(16-17-18)4-10(15)12(19)20/h1-3,6,10H,4-5,15H2,(H,19,20)
InChIKeyPOJFRUMZDKCYCE-UHFFFAOYSA-N
MW298.70 g/mol
LogP1.07
Rot. Bonds5

About 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 102858561) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.70 g/mol. Its IUPAC name is 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID102858561
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.70 g/mol
Exact Mass298.06
IUPAC Name2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(Cc2cccc(Cl)c2F)nn1)C(=O)O
InChIInChI=1S/C12H12ClFN4O2/c13-9-3-1-2-7(11(9)14)5-18-6-8(16-17-18)4-10(15)12(19)20/h1-3,6,10H,4-5,15H2,(H,19,20)
InChIKeyPOJFRUMZDKCYCE-UHFFFAOYSA-N
XLogP1.07
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 15060245
3-[1-[2-(Benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 107461035
(2S,4S)-4-[4-(4-Fluorophenyl)-1,2,3-triazol-1-YL]pyrrolidine-2-carboxylic acid
CID 56702020
5-[1-[(5-Chloro-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 103049540
2-Amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 103049541
(2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
CID 164638451
2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 164643196
(4S)-4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-L-proline hydrochloride
CID 56700828
4-[4-(3,5-Difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 76402604
4-[4-(4-Fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 76402873
(2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 155315481
(2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 155315497

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid (CID 102858561) is 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid is NC(Cc1cn(Cc2cccc(Cl)c2F)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is POJFRUMZDKCYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/c13-9-3-1-2-7(11(9)14)5-18-6-8(16-17-18)4-10(15)12(19)20/h1-3,6,10H,4-5,15H2,(H,19,20).
What are the key properties of 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 298.70 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 102858561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).