2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

C20H16ClF3N6 — CID 118971854

IUPAC2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESCCC(c1cccc(Cl)c1)n1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1
InChIInChI=1S/C20H16ClF3N6/c1-2-17(12-4-3-5-14(21)8-12)30-10-16(26-11-30)15-9-13(6-7-25-15)18-19(20(22,23)24)28-29-27-18/h3-11,17H,2H2,1H3,(H,27,28,29)
InChIKeyBKKPGSAIJMPJLI-UHFFFAOYSA-N
MW432.84 g/mol
LogP5.40
Rot. Bonds5

About 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (PubChem CID 118971854) has the molecular formula C20H16ClF3N6 and a molecular weight of 432.84 g/mol. Its IUPAC name is 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
PubChem CID118971854
Molecular FormulaC20H16ClF3N6
Molecular Weight432.84 g/mol
Exact Mass432.11
IUPAC Name2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESCCC(c1cccc(Cl)c1)n1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1
InChIInChI=1S/C20H16ClF3N6/c1-2-17(12-4-3-5-14(21)8-12)30-10-16(26-11-30)15-9-13(6-7-25-15)18-19(20(22,23)24)28-29-27-18/h3-11,17H,2H2,1H3,(H,27,28,29)
InChIKeyBKKPGSAIJMPJLI-UHFFFAOYSA-N
XLogP5.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.84
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (CID 118971854) is 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is CCC(c1cccc(Cl)c1)n1cnc(-c2cc(-c3n[nH]nc3C(F)(F)F)ccn2)c1.
What is the InChIKey of 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The InChIKey is BKKPGSAIJMPJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6/c1-2-17(12-4-3-5-14(21)8-12)30-10-16(26-11-30)15-9-13(6-7-25-15)18-19(20(22,23)24)28-29-27-18/h3-11,17H,2H2,1H3,(H,27,28,29).
What are the key properties of 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine has a molecular weight of 432.84 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-chlorophenyl)propyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is sourced from PubChem (CID 118971854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).