5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid

C14H16FN3O3 — CID 114840593

IUPAC5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cc(-n2nc(C(=O)O)nc2C(C)(C)C)ccc1F
InChIInChI=1S/C14H16FN3O3/c1-14(2,3)13-16-11(12(19)20)17-18(13)8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,19,20)
InChIKeyINWVHRHZESSIIF-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.41
Rot. Bonds3

About 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid

5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 114840593) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID114840593
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cc(-n2nc(C(=O)O)nc2C(C)(C)C)ccc1F
InChIInChI=1S/C14H16FN3O3/c1-14(2,3)13-16-11(12(19)20)17-18(13)8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,19,20)
InChIKeyINWVHRHZESSIIF-UHFFFAOYSA-N
XLogP2.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107370175
1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652676
1-(4-fluoro-3-methoxyphenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 114840299
1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652501
5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652529
5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107607560
5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652458
[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 146122341
1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652622
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225
5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817614

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid (CID 114840593) is 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid is COc1cc(-n2nc(C(=O)O)nc2C(C)(C)C)ccc1F.
What is the InChIKey of 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is INWVHRHZESSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-14(2,3)13-16-11(12(19)20)17-18(13)8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid?
5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 114840593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).