1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid

C14H16BrN3O2 — CID 63334289

IUPAC1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2C(C)(C)C)cc1Br
InChIInChI=1S/C14H16BrN3O2/c1-8-5-6-9(7-10(8)15)18-12(14(2,3)4)11(13(19)20)16-17-18/h5-7H,1-4H3,(H,19,20)
InChIKeyJCKVQWUTCHOSAV-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.33
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid

1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid (PubChem CID 63334289) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
PubChem CID63334289
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2C(C)(C)C)cc1Br
InChIInChI=1S/C14H16BrN3O2/c1-8-5-6-9(7-10(8)15)18-12(14(2,3)4)11(13(19)20)16-17-18/h5-7H,1-4H3,(H,19,20)
InChIKeyJCKVQWUTCHOSAV-UHFFFAOYSA-N
XLogP3.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
CID 61474653
1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43555831
5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
CID 82201083
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558
5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carboxylic acid
CID 43142111
[1-(3-bromo-4-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 82199878
1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 65436372
1-(3-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 63333756

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid (CID 63334289) is 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid is Cc1ccc(-n2nnc(C(=O)O)c2C(C)(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid?
The InChIKey is JCKVQWUTCHOSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-8-5-6-9(7-10(8)15)18-12(14(2,3)4)11(13(19)20)16-17-18/h5-7H,1-4H3,(H,19,20).
What are the key properties of 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid?
1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid has a molecular weight of 338.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid is sourced from PubChem (CID 63334289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).