2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid

C15H17BrN4O4 — CID 120698942

IUPAC2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CCCOc2cccc(Br)c2)nn1
InChIInChI=1S/C15H17BrN4O4/c16-11-3-1-4-13(7-11)24-6-2-5-14(21)17-8-12-9-20(19-18-12)10-15(22)23/h1,3-4,7,9H,2,5-6,8,10H2,(H,17,21)(H,22,23)
InChIKeyHKFDZMYANCNEAE-UHFFFAOYSA-N
MW397.23 g/mol
LogP1.60
Rot. Bonds9

About 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698942) has the molecular formula C15H17BrN4O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID120698942
Molecular FormulaC15H17BrN4O4
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CCCOc2cccc(Br)c2)nn1
InChIInChI=1S/C15H17BrN4O4/c16-11-3-1-4-13(7-11)24-6-2-5-14(21)17-8-12-9-20(19-18-12)10-15(22)23/h1,3-4,7,9H,2,5-6,8,10H2,(H,17,21)(H,22,23)
InChIKeyHKFDZMYANCNEAE-UHFFFAOYSA-N
XLogP1.60
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120697968
2-[4-[[[2-[3-(2-methylpropoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698966
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698055
2-[4-[[3-(3-cyclopentyloxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698424
2-[4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698154
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698949
4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698116

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid (CID 120698942) is 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)CCCOc2cccc(Br)c2)nn1.
What is the InChIKey of 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is HKFDZMYANCNEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4/c16-11-3-1-4-13(7-11)24-6-2-5-14(21)17-8-12-9-20(19-18-12)10-15(22)23/h1,3-4,7,9H,2,5-6,8,10H2,(H,17,21)(H,22,23).
What are the key properties of 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 397.23 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).