1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid

C18H12ClF3N4O4 — CID 90113665

IUPAC1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid
SMILESO=C(COc1cccc(-n2cc(C(=O)O)nn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N4O4/c19-14-5-4-10(6-13(14)18(20,21)22)23-16(27)9-30-12-3-1-2-11(7-12)26-8-15(17(28)29)24-25-26/h1-8H,9H2,(H,23,27)(H,28,29)
InChIKeyRKOZWHQFTCWKRG-UHFFFAOYSA-N
MW440.77 g/mol
LogP3.66
Rot. Bonds6

About 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid

1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid (PubChem CID 90113665) has the molecular formula C18H12ClF3N4O4 and a molecular weight of 440.77 g/mol. Its IUPAC name is 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid
PubChem CID90113665
Molecular FormulaC18H12ClF3N4O4
Molecular Weight440.77 g/mol
Exact Mass440.05
IUPAC Name1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid
SMILESO=C(COc1cccc(-n2cc(C(=O)O)nn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N4O4/c19-14-5-4-10(6-13(14)18(20,21)22)23-16(27)9-30-12-3-1-2-11(7-12)26-8-15(17(28)29)24-25-26/h1-8H,9H2,(H,23,27)(H,28,29)
InChIKeyRKOZWHQFTCWKRG-UHFFFAOYSA-N
XLogP3.66
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.77
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(furan-3-yl)phenoxy]acetamide
CID 11188643
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenoxy]acetamide
CID 67161060
N-(3-chloro-4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 2709063
2-(2-chlorophenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 19171328
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-iodo-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 90125187
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 1185679
N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757682
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 18229188
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 31760548
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-(3-chloro-4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757579

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid (CID 90113665) is 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid is O=C(COc1cccc(-n2cc(C(=O)O)nn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid?
The InChIKey is RKOZWHQFTCWKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O4/c19-14-5-4-10(6-13(14)18(20,21)22)23-16(27)9-30-12-3-1-2-11(7-12)26-8-15(17(28)29)24-25-26/h1-8H,9H2,(H,23,27)(H,28,29).
What are the key properties of 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid?
1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid has a molecular weight of 440.77 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 90113665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).