5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C16H11ClF3N3O5 — CID 155250325

IUPAC5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1COc1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C14H10ClN3O3.C2HF3O2/c15-10-3-1-9-6-11(4-2-8(9)5-10)21-7-12-13(14(19)20)17-18-16-12;3-2(4,5)1(6)7/h1-6H,7H2,(H,19,20)(H,16,17,18);(H,6,7)
InChIKeyUPWALOQMSOJGMD-UHFFFAOYSA-N
MW417.73 g/mol
LogP3.52
Rot. Bonds4

About 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250325) has the molecular formula C16H11ClF3N3O5 and a molecular weight of 417.73 g/mol. Its IUPAC name is 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250325
Molecular FormulaC16H11ClF3N3O5
Molecular Weight417.73 g/mol
Exact Mass417.03
IUPAC Name5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1COc1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C14H10ClN3O3.C2HF3O2/c15-10-3-1-9-6-11(4-2-8(9)5-10)21-7-12-13(14(19)20)17-18-16-12;3-2(4,5)1(6)7/h1-6H,7H2,(H,19,20)(H,16,17,18);(H,6,7)
InChIKeyUPWALOQMSOJGMD-UHFFFAOYSA-N
XLogP3.52
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250325) is 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1COc1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UPWALOQMSOJGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3.C2HF3O2/c15-10-3-1-9-6-11(4-2-8(9)5-10)21-7-12-13(14(19)20)17-18-16-12;3-2(4,5)1(6)7/h1-6H,7H2,(H,19,20)(H,16,17,18);(H,6,7).
What are the key properties of 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 417.73 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).