(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid

C18H12F6N4O3 — CID 86581373

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
SMILESCc1noc(C)c1/C(=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)O
InChIInChI=1S/C18H12F6N4O3/c1-8-14(9(2)31-27-8)13(16(29)30)6-28-7-25-15(26-28)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-7H,1-2H3,(H,29,30)/b13-6+
InChIKeyRQJIOCRONHTFKO-AWNIVKPZSA-N
MW446.31 g/mol
LogP4.67
Rot. Bonds4

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid (PubChem CID 86581373) has the molecular formula C18H12F6N4O3 and a molecular weight of 446.31 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
PubChem CID86581373
Molecular FormulaC18H12F6N4O3
Molecular Weight446.31 g/mol
Exact Mass446.08
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
SMILESCc1noc(C)c1/C(=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)O
InChIInChI=1S/C18H12F6N4O3/c1-8-14(9(2)31-27-8)13(16(29)30)6-28-7-25-15(26-28)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-7H,1-2H3,(H,29,30)/b13-6+
InChIKeyRQJIOCRONHTFKO-AWNIVKPZSA-N
XLogP4.67
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 54.67
H-Bond Donors ≤ 51
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)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid (CID 86581373) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid is Cc1noc(C)c1/C(=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)O.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid?
The InChIKey is RQJIOCRONHTFKO-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H12F6N4O3/c1-8-14(9(2)31-27-8)13(16(29)30)6-28-7-25-15(26-28)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-7H,1-2H3,(H,29,30)/b13-6+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid has a molecular weight of 446.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 86581373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).