2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid

C14H15BrN4O4 — CID 120698386

IUPAC2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCOc1ccc(Br)c(CC(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C14H15BrN4O4/c1-23-11-2-3-12(15)9(4-11)5-13(20)16-6-10-7-19(18-17-10)8-14(21)22/h2-4,7H,5-6,8H2,1H3,(H,16,20)(H,21,22)
InChIKeyILOMGWBULROFKS-UHFFFAOYSA-N
MW383.20 g/mol
LogP0.99
Rot. Bonds7

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

2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698386) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698386
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Name2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCOc1ccc(Br)c(CC(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C14H15BrN4O4/c1-23-11-2-3-12(15)9(4-11)5-13(20)16-6-10-7-19(18-17-10)8-14(21)22/h2-4,7H,5-6,8H2,1H3,(H,16,20)(H,21,22)
InChIKeyILOMGWBULROFKS-UHFFFAOYSA-N
XLogP0.99
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698949
2-[4-[[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698661
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698499
2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698942
2-[4-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457511
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698386) is 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid is COc1ccc(Br)c(CC(=O)NCc2cn(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is ILOMGWBULROFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4/c1-23-11-2-3-12(15)9(4-11)5-13(20)16-6-10-7-19(18-17-10)8-14(21)22/h2-4,7H,5-6,8H2,1H3,(H,16,20)(H,21,22).
What are the key properties of 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 383.20 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).