3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid

C16H17BrN4O3 — CID 119221057

IUPAC3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1
InChIInChI=1S/C16H17BrN4O3/c1-9(8-13(22)23)18-16(24)14-15(10-2-3-10)21(20-19-14)12-6-4-11(17)5-7-12/h4-7,9-10H,2-3,8H2,1H3,(H,18,24)(H,22,23)
InChIKeyZFLMVNWXHTYWLD-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.50
Rot. Bonds6

About 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid

3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid (PubChem CID 119221057) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid
PubChem CID119221057
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1
InChIInChI=1S/C16H17BrN4O3/c1-9(8-13(22)23)18-16(24)14-15(10-2-3-10)21(20-19-14)12-6-4-11(17)5-7-12/h4-7,9-10H,2-3,8H2,1H3,(H,18,24)(H,22,23)
InChIKeyZFLMVNWXHTYWLD-UHFFFAOYSA-N
XLogP2.50
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid (CID 119221057) is 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1.
What is the InChIKey of 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid?
The InChIKey is ZFLMVNWXHTYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-9(8-13(22)23)18-16(24)14-15(10-2-3-10)21(20-19-14)12-6-4-11(17)5-7-12/h4-7,9-10H,2-3,8H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid?
3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid has a molecular weight of 393.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119221057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).