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

C18H12F6N4 — CID 162594147

IUPAC2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine
SMILESC/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccn1
InChIInChI=1S/C18H12F6N4/c1-11(15-4-2-3-5-25-15)9-28-10-26-16(27-28)12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h2-10H,1H3/b11-9-
InChIKeyFNUNBPYQQHWILS-LUAWRHEFSA-N
MW398.31 g/mol
LogP5.40
Rot. Bonds3

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

2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine (PubChem CID 162594147) has the molecular formula C18H12F6N4 and a molecular weight of 398.31 g/mol. Its IUPAC name is 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine.

Molecular Properties

Compound Name2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine
PubChem CID162594147
Molecular FormulaC18H12F6N4
Molecular Weight398.31 g/mol
Exact Mass398.10
IUPAC Name2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine
SMILESC/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccn1
InChIInChI=1S/C18H12F6N4/c1-11(15-4-2-3-5-25-15)9-28-10-26-16(27-28)12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h2-10H,1H3/b11-9-
InChIKeyFNUNBPYQQHWILS-LUAWRHEFSA-N
XLogP5.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine?
The IUPAC name of 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine (CID 162594147) is 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine.
What is the SMILES notation for 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine?
The canonical SMILES for 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine is C/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccn1.
What is the InChIKey of 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine?
The InChIKey is FNUNBPYQQHWILS-LUAWRHEFSA-N. The full InChI is InChI=1S/C18H12F6N4/c1-11(15-4-2-3-5-25-15)9-28-10-26-16(27-28)12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h2-10H,1H3/b11-9-.
What are the key properties of 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine?
2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine has a molecular weight of 398.31 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine is sourced from PubChem (CID 162594147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).