5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid

C13H13F2N3O2 — CID 43173558

IUPAC5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1-c1cc(F)ccc1F
InChIInChI=1S/C13H13F2N3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-6-7(14)4-5-8(9)15/h4-6H,1-3H3,(H,19,20)
InChIKeyWAUBMNHQHFTPPT-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.54
Rot. Bonds2

About 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid

5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid (PubChem CID 43173558) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
PubChem CID43173558
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1-c1cc(F)ccc1F
InChIInChI=1S/C13H13F2N3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-6-7(14)4-5-8(9)15/h4-6H,1-3H3,(H,19,20)
InChIKeyWAUBMNHQHFTPPT-UHFFFAOYSA-N
XLogP2.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43555831
5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carboxylic acid
CID 43142111
5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
CID 61474653
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 102619730
5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
CID 56768812
1-(2-bromo-5-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107626220
4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 62875969
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 63334289
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
2-[[5-amino-1-(2,5-difluorophenyl)triazol-4-yl]-hydroxymethyl]-3,3-dimethylbutanoic acid
CID 18404025
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid (CID 43173558) is 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1-c1cc(F)ccc1F.
What is the InChIKey of 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid?
The InChIKey is WAUBMNHQHFTPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-6-7(14)4-5-8(9)15/h4-6H,1-3H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43173558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).