2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid

C15H17ClN4O4 — CID 120698374

IUPAC2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C15H17ClN4O4/c1-15(2,24-12-5-3-10(16)4-6-12)14(23)17-7-11-8-20(19-18-11)9-13(21)22/h3-6,8H,7,9H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyIFWUTCQUJWFGID-UHFFFAOYSA-N
MW352.78 g/mol
LogP1.49
Rot. Bonds7

About 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698374) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698374
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C15H17ClN4O4/c1-15(2,24-12-5-3-10(16)4-6-12)14(23)17-7-11-8-20(19-18-11)9-13(21)22/h3-6,8H,7,9H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyIFWUTCQUJWFGID-UHFFFAOYSA-N
XLogP1.49
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide
CID 122245681
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
2-(4-chlorophenoxy)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylpropanamide
CID 8917158
2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698340
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119241330
2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458658
2-(4-chlorophenoxy)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 110441416
2-(4-chlorophenoxy)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 51315956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698374) is 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is IFWUTCQUJWFGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-15(2,24-12-5-3-10(16)4-6-12)14(23)17-7-11-8-20(19-18-11)9-13(21)22/h3-6,8H,7,9H2,1-2H3,(H,17,23)(H,21,22).
What are the key properties of 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 352.78 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).