1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid

C13H14BrN3O2 — CID 43325160

IUPAC1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1-c1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O2/c1-13(2,3)11-10(12(18)19)15-16-17(11)9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H,18,19)
InChIKeyDNEUCZIFNYWNCU-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.03
Rot. Bonds2

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

1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid (PubChem CID 43325160) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
PubChem CID43325160
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1-c1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O2/c1-13(2,3)11-10(12(18)19)15-16-17(11)9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H,18,19)
InChIKeyDNEUCZIFNYWNCU-UHFFFAOYSA-N
XLogP3.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 63334289
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
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 112707644
5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
CID 82201083
5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558
1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 174629459
5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carboxylic acid
CID 43142111
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560541
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119597999

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid (CID 43325160) is 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid?
The InChIKey is DNEUCZIFNYWNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-13(2,3)11-10(12(18)19)15-16-17(11)9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H,18,19).
What are the key properties of 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid?
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid is sourced from PubChem (CID 43325160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).