2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid

C12H11BrN4O4 — CID 66288965

IUPAC2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCOc1ccc(Br)cc1NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H11BrN4O4/c1-21-10-3-2-7(13)4-8(10)14-12(20)9-5-17(16-15-9)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19)
InChIKeySGXGKZUFPKWTRO-UHFFFAOYSA-N
MW355.15 g/mol
LogP1.39
Rot. Bonds5

About 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288965) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288965
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCOc1ccc(Br)cc1NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H11BrN4O4/c1-21-10-3-2-7(13)4-8(10)14-12(20)9-5-17(16-15-9)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19)
InChIKeySGXGKZUFPKWTRO-UHFFFAOYSA-N
XLogP1.39
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291024
1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide
CID 79319018
2-[4-(aminomethyl)triazol-1-yl]-N-(5-bromo-2-methoxyphenyl)acetamide
CID 115459682
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
N-(5-bromo-2-methoxyphenyl)-6-methylpyridine-2-carboxamide
CID 47317681
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288564
1-(2-aminoethyl)-N-(5-bromo-2-methoxyphenyl)imidazole-4-carboxamide
CID 107497941
2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid
CID 66290006
4-bromo-N-(5-bromo-2-methoxyphenyl)-2-methoxybenzamide
CID 78987917

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288965) is 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid is COc1ccc(Br)cc1NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is SGXGKZUFPKWTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c1-21-10-3-2-7(13)4-8(10)14-12(20)9-5-17(16-15-9)6-11(18)19/h2-5H,6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 355.15 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).