3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine

C21H18F6N4 — CID 141424957

IUPAC3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine
SMILESCC(C)/C=C(/Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1
InChIInChI=1S/C21H18F6N4/c1-13(2)6-16(14-4-3-5-28-10-14)11-31-12-29-19(30-31)15-7-17(20(22,23)24)9-18(8-15)21(25,26)27/h3-10,12-13H,11H2,1-2H3/b16-6-
InChIKeyPKBRFQGQQXCEFV-SOFYXZRVSA-N
MW440.39 g/mol
LogP6.12
Rot. Bonds5

About 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine

3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine (PubChem CID 141424957) has the molecular formula C21H18F6N4 and a molecular weight of 440.39 g/mol. Its IUPAC name is 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine.

Molecular Properties

Compound Name3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine
PubChem CID141424957
Molecular FormulaC21H18F6N4
Molecular Weight440.39 g/mol
Exact Mass440.14
IUPAC Name3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine
SMILESCC(C)/C=C(/Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1
InChIInChI=1S/C21H18F6N4/c1-13(2)6-16(14-4-3-5-28-10-14)11-31-12-29-19(30-31)15-7-17(20(22,23)24)9-18(8-15)21(25,26)27/h3-10,12-13H,11H2,1-2H3/b16-6-
InChIKeyPKBRFQGQQXCEFV-SOFYXZRVSA-N
XLogP6.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine?
The IUPAC name of 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine (CID 141424957) is 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine.
What is the SMILES notation for 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine?
The canonical SMILES for 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine is CC(C)/C=C(/Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1.
What is the InChIKey of 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine?
The InChIKey is PKBRFQGQQXCEFV-SOFYXZRVSA-N. The full InChI is InChI=1S/C21H18F6N4/c1-13(2)6-16(14-4-3-5-28-10-14)11-31-12-29-19(30-31)15-7-17(20(22,23)24)9-18(8-15)21(25,26)27/h3-10,12-13H,11H2,1-2H3/b16-6-.
What are the key properties of 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine?
3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine has a molecular weight of 440.39 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine is sourced from PubChem (CID 141424957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).