2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid

C12H11FN4O3 — CID 66288334

IUPAC2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCc2cccc(F)c2)nn1
InChIInChI=1S/C12H11FN4O3/c13-9-3-1-2-8(4-9)5-14-12(20)10-6-17(16-15-10)7-11(18)19/h1-4,6H,5,7H2,(H,14,20)(H,18,19)
InChIKeyFLJMGKPHZZTUAA-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.43
Rot. Bonds5

About 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288334) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID66288334
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCc2cccc(F)c2)nn1
InChIInChI=1S/C12H11FN4O3/c13-9-3-1-2-8(4-9)5-14-12(20)10-6-17(16-15-10)7-11(18)19/h1-4,6H,5,7H2,(H,14,20)(H,18,19)
InChIKeyFLJMGKPHZZTUAA-UHFFFAOYSA-N
XLogP0.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289938
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
2-[4-[cyclopentyl-[(3-fluorophenyl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 146138168
2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66289594
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
1-benzyl-N-[(3-carbamoylphenyl)methyl]triazole-4-carboxamide
CID 32637465
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
6-fluoro-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 115496743
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid (CID 66288334) is 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCc2cccc(F)c2)nn1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is FLJMGKPHZZTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-9-3-1-2-8(4-9)5-14-12(20)10-6-17(16-15-10)7-11(18)19/h1-4,6H,5,7H2,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 278.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).