2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid

C12H11BrN4O3 — CID 66291024

IUPAC2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCc1cc(Br)ccc1NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H11BrN4O3/c1-7-4-8(13)2-3-9(7)14-12(20)10-5-17(16-15-10)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19)
InChIKeyGQJOYYSTFROVEF-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.69
Rot. Bonds4

About 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66291024) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66291024
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCc1cc(Br)ccc1NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H11BrN4O3/c1-7-4-8(13)2-3-9(7)14-12(20)10-5-17(16-15-10)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19)
InChIKeyGQJOYYSTFROVEF-UHFFFAOYSA-N
XLogP1.69
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288965
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288564
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62060401
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
N-(4-bromo-2-methylphenyl)-6-(ethylamino)pyridazine-3-carboxamide
CID 62186794
2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 167961993

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66291024) is 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid is Cc1cc(Br)ccc1NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is GQJOYYSTFROVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-7-4-8(13)2-3-9(7)14-12(20)10-5-17(16-15-10)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 339.15 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66291024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).