(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C18H13ClFN3O — CID 155806147

IUPAC(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClFN3O/c1-12-18(17(24)11-4-13-2-7-15(20)8-3-13)21-22-23(12)16-9-5-14(19)6-10-16/h2-11H,1H3/b11-4+
InChIKeyAXLWEEHOZQOAMY-NYYWCZLTSA-N
MW341.77 g/mol
LogP4.26
Rot. Bonds4

About (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 155806147) has the molecular formula C18H13ClFN3O and a molecular weight of 341.77 g/mol. Its IUPAC name is (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID155806147
Molecular FormulaC18H13ClFN3O
Molecular Weight341.77 g/mol
Exact Mass341.07
IUPAC Name(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClFN3O/c1-12-18(17(24)11-4-13-2-7-15(20)8-3-13)21-22-23(12)16-9-5-14(19)6-10-16/h2-11H,1H3/b11-4+
InChIKeyAXLWEEHOZQOAMY-NYYWCZLTSA-N
XLogP4.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 155806147) is (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is AXLWEEHOZQOAMY-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H13ClFN3O/c1-12-18(17(24)11-4-13-2-7-15(20)8-3-13)21-22-23(12)16-9-5-14(19)6-10-16/h2-11H,1H3/b11-4+.
What are the key properties of (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 341.77 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 155806147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).