3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine

C23H21F3N6O2 — CID 67343609

IUPAC3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine
SMILESCC(N)c1cnccn1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1
InChIInChI=1S/C17H12F3N3O2.C6H9N3/c1-10-2-4-11(5-3-10)12-6-13(15(24)25)8-14(7-12)23-16(17(18,19)20)21-9-22-23;1-5(7)6-4-8-2-3-9-6/h2-9H,1H3,(H,24,25);2-5H,7H2,1H3
InChIKeyCNNXPQGJKSPIRY-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.46
Rot. Bonds4

About 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine

3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine (PubChem CID 67343609) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine
PubChem CID67343609
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine
SMILESCC(N)c1cnccn1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1
InChIInChI=1S/C17H12F3N3O2.C6H9N3/c1-10-2-4-11(5-3-10)12-6-13(15(24)25)8-14(7-12)23-16(17(18,19)20)21-9-22-23;1-5(7)6-4-8-2-3-9-6/h2-9H,1H3,(H,24,25);2-5H,7H2,1H3
InChIKeyCNNXPQGJKSPIRY-UHFFFAOYSA-N
XLogP4.46
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine?
The IUPAC name of 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine (CID 67343609) is 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine.
What is the SMILES notation for 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine?
The canonical SMILES for 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine is CC(N)c1cnccn1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine?
The InChIKey is CNNXPQGJKSPIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2.C6H9N3/c1-10-2-4-11(5-3-10)12-6-13(15(24)25)8-14(7-12)23-16(17(18,19)20)21-9-22-23;1-5(7)6-4-8-2-3-9-6/h2-9H,1H3,(H,24,25);2-5H,7H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine?
3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine has a molecular weight of 470.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine is sourced from PubChem (CID 67343609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).