(E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one

C27H25ClN4O — CID 118707708

IUPAC(E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4cccc(Cl)c4)nn3)c2)cc1
InChIInChI=1S/C27H25ClN4O/c1-3-31(4-2)24-14-11-20(12-15-24)13-16-27(33)22-8-6-10-25(18-22)32-19-26(29-30-32)21-7-5-9-23(28)17-21/h5-19H,3-4H2,1-2H3/b16-13+
InChIKeyXEVWIGOJQIIYLU-DTQAZKPQSA-N
MW456.98 g/mol
LogP6.33
Rot. Bonds8

About (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one

(E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one (PubChem CID 118707708) has the molecular formula C27H25ClN4O and a molecular weight of 456.98 g/mol. Its IUPAC name is (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
PubChem CID118707708
Molecular FormulaC27H25ClN4O
Molecular Weight456.98 g/mol
Exact Mass456.17
IUPAC Name(E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4cccc(Cl)c4)nn3)c2)cc1
InChIInChI=1S/C27H25ClN4O/c1-3-31(4-2)24-14-11-20(12-15-24)13-16-27(33)22-8-6-10-25(18-22)32-19-26(29-30-32)21-7-5-9-23(28)17-21/h5-19H,3-4H2,1-2H3/b16-13+
InChIKeyXEVWIGOJQIIYLU-DTQAZKPQSA-N
XLogP6.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one (CID 118707708) is (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4cccc(Cl)c4)nn3)c2)cc1.
What is the InChIKey of (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The InChIKey is XEVWIGOJQIIYLU-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H25ClN4O/c1-3-31(4-2)24-14-11-20(12-15-24)13-16-27(33)22-8-6-10-25(18-22)32-19-26(29-30-32)21-7-5-9-23(28)17-21/h5-19H,3-4H2,1-2H3/b16-13+.
What are the key properties of (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
(E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one has a molecular weight of 456.98 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-(3-chlorophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118707708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).