2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid

C14H15FN4O3 — CID 119348935

IUPAC2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
SMILESCCc1nc(C(=O)NC(C)C(=O)O)nn1-c1ccccc1F
InChIInChI=1S/C14H15FN4O3/c1-3-11-17-12(13(20)16-8(2)14(21)22)18-19(11)10-7-5-4-6-9(10)15/h4-8H,3H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyARMMKCCXHPYDQY-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.17
Rot. Bonds5

About 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid

2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid (PubChem CID 119348935) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
PubChem CID119348935
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Name2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
SMILESCCc1nc(C(=O)NC(C)C(=O)O)nn1-c1ccccc1F
InChIInChI=1S/C14H15FN4O3/c1-3-11-17-12(13(20)16-8(2)14(21)22)18-19(11)10-7-5-4-6-9(10)15/h4-8H,3H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyARMMKCCXHPYDQY-UHFFFAOYSA-N
XLogP1.17
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide
CID 111462985
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064
5-ethyl-1-(2-fluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120947490
1-(2-chlorophenyl)-5-ethyl-N-(3-hydroxybutyl)-1,2,4-triazole-3-carboxamide
CID 111428960
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71268928
5-ethyl-1-(2-fluorophenyl)-N-(4-methyl-2-oxopiperidin-3-yl)-1,2,4-triazole-3-carboxamide
CID 154833274
1-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 110000868
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509
N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119587509
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
1-(2-fluorophenyl)-5-propyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 126792874

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid (CID 119348935) is 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid is CCc1nc(C(=O)NC(C)C(=O)O)nn1-c1ccccc1F.
What is the InChIKey of 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The InChIKey is ARMMKCCXHPYDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-3-11-17-12(13(20)16-8(2)14(21)22)18-19(11)10-7-5-4-6-9(10)15/h4-8H,3H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid has a molecular weight of 306.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119348935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).