4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid

C17H13F3N4O4 — CID 167984111

IUPAC4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(Cn2cnc(-c3ccccn3)n2)cc1
InChIInChI=1S/C15H12N4O2.C2HF3O2/c20-15(21)12-6-4-11(5-7-12)9-19-10-17-14(18-19)13-3-1-2-8-16-13;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,20,21);(H,6,7)
InChIKeyHHCQMWOKLAVAHR-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.72
Rot. Bonds4

About 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167984111) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID167984111
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Name4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(Cn2cnc(-c3ccccn3)n2)cc1
InChIInChI=1S/C15H12N4O2.C2HF3O2/c20-15(21)12-6-4-11(5-7-12)9-19-10-17-14(18-19)13-3-1-2-8-16-13;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,20,21);(H,6,7)
InChIKeyHHCQMWOKLAVAHR-UHFFFAOYSA-N
XLogP2.72
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 167984111) is 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(Cn2cnc(-c3ccccn3)n2)cc1.
What is the InChIKey of 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HHCQMWOKLAVAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2.C2HF3O2/c20-15(21)12-6-4-11(5-7-12)9-19-10-17-14(18-19)13-3-1-2-8-16-13;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,20,21);(H,6,7).
What are the key properties of 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 394.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-pyridin-2-yl-1,2,4-triazol-1-yl)methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167984111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).