3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid

C15H17BrN4O3 — CID 75429062

IUPAC3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cn(-c2ccccc2Br)nn1
InChIInChI=1S/C15H17BrN4O3/c1-10(2)19(8-7-14(21)22)15(23)12-9-20(18-17-12)13-6-4-3-5-11(13)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyQAIFSLQAOCWERN-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.36
Rot. Bonds6

About 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid

3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 75429062) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID75429062
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cn(-c2ccccc2Br)nn1
InChIInChI=1S/C15H17BrN4O3/c1-10(2)19(8-7-14(21)22)15(23)12-9-20(18-17-12)13-6-4-3-5-11(13)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyQAIFSLQAOCWERN-UHFFFAOYSA-N
XLogP2.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119206835
3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 107517011
1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 39089231
4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid
CID 119172878
3-[(6-methoxypyridazine-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207394
3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207809
3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 120519981
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926839
3-[(2-phenyl-1,3-oxazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207123
3-[1H-indole-3-carbonyl(propan-2-yl)amino]propanoic acid
CID 60830552
N,N-diethyl-1-phenyltriazole-4-carboxamide
CID 15048681

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid (CID 75429062) is 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cn(-c2ccccc2Br)nn1.
What is the InChIKey of 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is QAIFSLQAOCWERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-10(2)19(8-7-14(21)22)15(23)12-9-20(18-17-12)13-6-4-3-5-11(13)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 381.23 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 75429062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).