5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C15H12F3N3O4 — CID 155250490

IUPAC5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1C1=Cc2ccccc2CC1
InChIInChI=1S/C13H11N3O2.C2HF3O2/c17-13(18)12-11(14-16-15-12)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7/h1-4,7H,5-6H2,(H,17,18)(H,14,15,16);(H,6,7)
InChIKeyFVFIURNBVCLFDN-UHFFFAOYSA-N
MW355.27 g/mol
LogP2.62
Rot. Bonds2

About 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250490) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250490
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC Name5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1C1=Cc2ccccc2CC1
InChIInChI=1S/C13H11N3O2.C2HF3O2/c17-13(18)12-11(14-16-15-12)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7/h1-4,7H,5-6H2,(H,17,18)(H,14,15,16);(H,6,7)
InChIKeyFVFIURNBVCLFDN-UHFFFAOYSA-N
XLogP2.62
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250490) is 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1C1=Cc2ccccc2CC1.
What is the InChIKey of 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FVFIURNBVCLFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2.C2HF3O2/c17-13(18)12-11(14-16-15-12)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7/h1-4,7H,5-6H2,(H,17,18)(H,14,15,16);(H,6,7).
What are the key properties of 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 355.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).