2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid

C14H14Cl2N4O4 — CID 120698340

IUPAC2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C14H14Cl2N4O4/c1-8(24-10-2-3-11(15)12(16)4-10)14(23)17-5-9-6-20(19-18-9)7-13(21)22/h2-4,6,8H,5,7H2,1H3,(H,17,23)(H,21,22)
InChIKeyFIIKPASYZNNTFE-UHFFFAOYSA-N
MW373.20 g/mol
LogP1.75
Rot. Bonds7

About 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698340) has the molecular formula C14H14Cl2N4O4 and a molecular weight of 373.20 g/mol. Its IUPAC name is 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID120698340
Molecular FormulaC14H14Cl2N4O4
Molecular Weight373.20 g/mol
Exact Mass372.04
IUPAC Name2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C14H14Cl2N4O4/c1-8(24-10-2-3-11(15)12(16)4-10)14(23)17-5-9-6-20(19-18-9)7-13(21)22/h2-4,6,8H,5,7H2,1H3,(H,17,23)(H,21,22)
InChIKeyFIIKPASYZNNTFE-UHFFFAOYSA-N
XLogP1.75
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698762
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
2-(3,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 78889646
2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698374
2-(3,4-dichlorophenoxy)-N-(3-methylbutyl)propanamide
CID 134038130
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698552
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
(2S)-2-(3,4-dichlorophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide
CID 26539751
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-(3,4-dichlorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430309

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid (CID 120698340) is 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid is CC(Oc1ccc(Cl)c(Cl)c1)C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is FIIKPASYZNNTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O4/c1-8(24-10-2-3-11(15)12(16)4-10)14(23)17-5-9-6-20(19-18-9)7-13(21)22/h2-4,6,8H,5,7H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 373.20 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).