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

C15H17FN4O3 — CID 119249141

IUPAC3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1nc(C(=O)NCC(C)(C)C(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C15H17FN4O3/c1-9-18-12(13(21)17-8-15(2,3)14(22)23)19-20(9)11-6-4-10(16)5-7-11/h4-7H,8H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyBBYIMCKZSJWIOL-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.56
Rot. Bonds5

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

3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249141) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249141
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1nc(C(=O)NCC(C)(C)C(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C15H17FN4O3/c1-9-18-12(13(21)17-8-15(2,3)14(22)23)19-20(9)11-6-4-10(16)5-7-11/h4-7H,8H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyBBYIMCKZSJWIOL-UHFFFAOYSA-N
XLogP1.56
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241397
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249342
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55586655
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9404180
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55735231
1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 51133166
1-(4-fluorophenyl)-5-methyl-N-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 25333145
N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55432850

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 119249141) is 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid is Cc1nc(C(=O)NCC(C)(C)C(=O)O)nn1-c1ccc(F)cc1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is BBYIMCKZSJWIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-9-18-12(13(21)17-8-15(2,3)14(22)23)19-20(9)11-6-4-10(16)5-7-11/h4-7H,8H2,1-3H3,(H,17,21)(H,22,23).
What are the key properties of 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 320.32 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).