(E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one

C18H11F6N5O — CID 171348736

IUPAC(E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one
SMILESCC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C18H11F6N5O/c1-10(30)15(12-5-25-8-26-6-12)7-29-9-27-16(28-29)11-2-13(17(19,20)21)4-14(3-11)18(22,23)24/h2-9H,1H3/b15-7-
InChIKeyITZJCXBNMGPOGT-CHHVJCJISA-N
MW427.31 g/mol
LogP4.36
Rot. Bonds4

About (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one

(E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one (PubChem CID 171348736) has the molecular formula C18H11F6N5O and a molecular weight of 427.31 g/mol. Its IUPAC name is (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one
PubChem CID171348736
Molecular FormulaC18H11F6N5O
Molecular Weight427.31 g/mol
Exact Mass427.09
IUPAC Name(E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one
SMILESCC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C18H11F6N5O/c1-10(30)15(12-5-25-8-26-6-12)7-29-9-27-16(28-29)11-2-13(17(19,20)21)4-14(3-11)18(22,23)24/h2-9H,1H3/b15-7-
InChIKeyITZJCXBNMGPOGT-CHHVJCJISA-N
XLogP4.36
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one?
The IUPAC name of (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one (CID 171348736) is (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one?
The canonical SMILES for (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one is CC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one?
The InChIKey is ITZJCXBNMGPOGT-CHHVJCJISA-N. The full InChI is InChI=1S/C18H11F6N5O/c1-10(30)15(12-5-25-8-26-6-12)7-29-9-27-16(28-29)11-2-13(17(19,20)21)4-14(3-11)18(22,23)24/h2-9H,1H3/b15-7-.
What are the key properties of (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one?
(E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one has a molecular weight of 427.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-3-pyrimidin-5-ylbut-3-en-2-one is sourced from PubChem (CID 171348736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).