2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid

C15H16ClN3O6 — CID 169401166

IUPAC2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC(=O)O)cc1Cl
InChIInChI=1S/C15H16ClN3O6/c1-3-23-10-5-8(9(16)6-11(10)25-7-12(20)21)13-14(18-19-17-13)15(22)24-4-2/h5-6H,3-4,7H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyBJZDAHBYLQCORT-UHFFFAOYSA-N
MW369.76 g/mol
LogP2.16
Rot. Bonds8

About 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid

2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid (PubChem CID 169401166) has the molecular formula C15H16ClN3O6 and a molecular weight of 369.76 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
PubChem CID169401166
Molecular FormulaC15H16ClN3O6
Molecular Weight369.76 g/mol
Exact Mass369.07
IUPAC Name2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC(=O)O)cc1Cl
InChIInChI=1S/C15H16ClN3O6/c1-3-23-10-5-8(9(16)6-11(10)25-7-12(20)21)13-14(18-19-17-13)15(22)24-4-2/h5-6H,3-4,7H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyBJZDAHBYLQCORT-UHFFFAOYSA-N
XLogP2.16
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401059
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169399959
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid (CID 169401166) is 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid is CCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC(=O)O)cc1Cl.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid?
The InChIKey is BJZDAHBYLQCORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O6/c1-3-23-10-5-8(9(16)6-11(10)25-7-12(20)21)13-14(18-19-17-13)15(22)24-4-2/h5-6H,3-4,7H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid?
2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid has a molecular weight of 369.76 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 169401166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).