2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid

C16H20N4O4 — CID 120697874

IUPAC2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)c1ccc(OCC(=O)NCc2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C16H20N4O4/c1-11(2)12-3-5-14(6-4-12)24-10-15(21)17-7-13-8-20(19-18-13)9-16(22)23/h3-6,8,11H,7,9-10H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyHEOQSDGPTAMKTC-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.18
Rot. Bonds8

About 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120697874) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120697874
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)c1ccc(OCC(=O)NCc2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C16H20N4O4/c1-11(2)12-3-5-14(6-4-12)24-10-15(21)17-7-13-8-20(19-18-13)9-16(22)23/h3-6,8,11H,7,9-10H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyHEOQSDGPTAMKTC-UHFFFAOYSA-N
XLogP1.18
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[[2-[3-(2-methylpropoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698966
2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698499
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698762
2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698577
2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698340
2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9157069
2-[4-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698776
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
2-[4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698154

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120697874) is 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid is CC(C)c1ccc(OCC(=O)NCc2cn(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is HEOQSDGPTAMKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11(2)12-3-5-14(6-4-12)24-10-15(21)17-7-13-8-20(19-18-13)9-16(22)23/h3-6,8,11H,7,9-10H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120697874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).