2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid

C14H15ClN4O5 — CID 169403495

IUPAC2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(-c2n[nH]nc2C(N)=O)cc(Cl)c1OC(C)C(=O)O
InChIInChI=1S/C14H15ClN4O5/c1-3-23-9-5-7(10-11(13(16)20)18-19-17-10)4-8(15)12(9)24-6(2)14(21)22/h4-6H,3H2,1-2H3,(H2,16,20)(H,21,22)(H,17,18,19)
InChIKeyKAJMIVLTHYASKS-UHFFFAOYSA-N
MW354.75 g/mol
LogP1.47
Rot. Bonds7

About 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid

2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid (PubChem CID 169403495) has the molecular formula C14H15ClN4O5 and a molecular weight of 354.75 g/mol. Its IUPAC name is 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid
PubChem CID169403495
Molecular FormulaC14H15ClN4O5
Molecular Weight354.75 g/mol
Exact Mass354.07
IUPAC Name2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(-c2n[nH]nc2C(N)=O)cc(Cl)c1OC(C)C(=O)O
InChIInChI=1S/C14H15ClN4O5/c1-3-23-9-5-7(10-11(13(16)20)18-19-17-10)4-8(15)12(9)24-6(2)14(21)22/h4-6H,3H2,1-2H3,(H2,16,20)(H,21,22)(H,17,18,19)
InChIKeyKAJMIVLTHYASKS-UHFFFAOYSA-N
XLogP1.47
TPSA140.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169404144
ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169401146
ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169401001
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
CID 169404077
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
CID 169404014
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoic acid
CID 168589886
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403821
5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169403417
5-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxamide
CID 169404803
5-(4-cyclopentyloxy-3-ethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402963
5-(3,5-difluoro-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid (CID 169403495) is 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid is CCOc1cc(-c2n[nH]nc2C(N)=O)cc(Cl)c1OC(C)C(=O)O.
What is the InChIKey of 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid?
The InChIKey is KAJMIVLTHYASKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O5/c1-3-23-9-5-7(10-11(13(16)20)18-19-17-10)4-8(15)12(9)24-6(2)14(21)22/h4-6H,3H2,1-2H3,(H2,16,20)(H,21,22)(H,17,18,19).
What are the key properties of 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid?
2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid has a molecular weight of 354.75 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 169403495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).