5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid

C14H15ClFN3O2 — CID 102619730

IUPAC5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C14H15ClFN3O2/c1-14(2,3)12-11(13(20)21)17-18-19(12)7-8-6-9(16)4-5-10(8)15/h4-6H,7H2,1-3H3,(H,20,21)
InChIKeyCCQGNJWVWFMMNF-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.11
Rot. Bonds3

About 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid

5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 102619730) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID102619730
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1Cc1cc(F)ccc1Cl
InChIInChI=1S/C14H15ClFN3O2/c1-14(2,3)12-11(13(20)21)17-18-19(12)7-8-6-9(16)4-5-10(8)15/h4-6H,7H2,1-3H3,(H,20,21)
InChIKeyCCQGNJWVWFMMNF-UHFFFAOYSA-N
XLogP3.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645693
5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458
1-[(2-bromo-5-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054597
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
CID 62058969
5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carboxylic acid
CID 43142111
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid (CID 102619730) is 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1Cc1cc(F)ccc1Cl.
What is the InChIKey of 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is CCQGNJWVWFMMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-14(2,3)12-11(13(20)21)17-18-19(12)7-8-6-9(16)4-5-10(8)15/h4-6H,7H2,1-3H3,(H,20,21).
What are the key properties of 5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 311.74 g/mol, XLogP of 3.11, 3 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-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102619730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).