3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid

C11H11BrN4O2 — CID 117495911

IUPAC3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H11BrN4O2/c12-8-3-7(9(13)4-11(17)18)1-2-10(8)16-6-14-5-15-16/h1-3,5-6,9H,4,13H2,(H,17,18)
InChIKeyTXMSPFKESFGJKL-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.50
Rot. Bonds4

About 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid

3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid (PubChem CID 117495911) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
PubChem CID117495911
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C11H11BrN4O2/c12-8-3-7(9(13)4-11(17)18)1-2-10(8)16-6-14-5-15-16/h1-3,5-6,9H,4,13H2,(H,17,18)
InChIKeyTXMSPFKESFGJKL-UHFFFAOYSA-N
XLogP1.50
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117420645
(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
CID 117447384
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375
1-[1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117492210
(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
CID 7022682
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
(3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 124679314
3-amino-3-(3-ethyl-4-fluorophenyl)propanoic acid
CID 117301399

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid (CID 117495911) is 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid is NC(CC(=O)O)c1ccc(-n2cncn2)c(Br)c1.
What is the InChIKey of 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The InChIKey is TXMSPFKESFGJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c12-8-3-7(9(13)4-11(17)18)1-2-10(8)16-6-14-5-15-16/h1-3,5-6,9H,4,13H2,(H,17,18).
What are the key properties of 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid has a molecular weight of 311.14 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117495911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).