2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid

C15H10ClF3N4O2 — CID 56587866

IUPAC2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(-c2n[nH]c(-c3ccccn3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H9ClN4.C2HF3O2/c14-10-5-3-4-9(8-10)12-16-13(18-17-12)11-6-1-2-7-15-11;3-2(4,5)1(6)7/h1-8H,(H,16,17,18);(H,6,7)
InChIKeyHUBQKPOCUNLMMW-UHFFFAOYSA-N
MW370.72 g/mol
LogP3.82
Rot. Bonds2

About 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid

2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 56587866) has the molecular formula C15H10ClF3N4O2 and a molecular weight of 370.72 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID56587866
Molecular FormulaC15H10ClF3N4O2
Molecular Weight370.72 g/mol
Exact Mass370.04
IUPAC Name2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(-c2n[nH]c(-c3ccccn3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H9ClN4.C2HF3O2/c14-10-5-3-4-9(8-10)12-16-13(18-17-12)11-6-1-2-7-15-11;3-2(4,5)1(6)7/h1-8H,(H,16,17,18);(H,6,7)
InChIKeyHUBQKPOCUNLMMW-UHFFFAOYSA-N
XLogP3.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid (CID 56587866) is 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid is Clc1cccc(-c2n[nH]c(-c3ccccn3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is HUBQKPOCUNLMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4.C2HF3O2/c14-10-5-3-4-9(8-10)12-16-13(18-17-12)11-6-1-2-7-15-11;3-2(4,5)1(6)7/h1-8H,(H,16,17,18);(H,6,7).
What are the key properties of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid?
2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 370.72 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56587866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).