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

C27H25BrN4O — CID 118707709

IUPAC(E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(Br)cc4)nn3)c2)cc1
InChIInChI=1S/C27H25BrN4O/c1-3-31(4-2)24-15-8-20(9-16-24)10-17-27(33)22-6-5-7-25(18-22)32-19-26(29-30-32)21-11-13-23(28)14-12-21/h5-19H,3-4H2,1-2H3/b17-10+
InChIKeyMSVUOTJSPHCLIR-LICLKQGHSA-N
MW501.43 g/mol
LogP6.44
Rot. Bonds8

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

(E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one (PubChem CID 118707709) has the molecular formula C27H25BrN4O and a molecular weight of 501.43 g/mol. Its IUPAC name is (E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
PubChem CID118707709
Molecular FormulaC27H25BrN4O
Molecular Weight501.43 g/mol
Exact Mass500.12
IUPAC Name(E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(Br)cc4)nn3)c2)cc1
InChIInChI=1S/C27H25BrN4O/c1-3-31(4-2)24-15-8-20(9-16-24)10-17-27(33)22-6-5-7-25(18-22)32-19-26(29-30-32)21-11-13-23(28)14-12-21/h5-19H,3-4H2,1-2H3/b17-10+
InChIKeyMSVUOTJSPHCLIR-LICLKQGHSA-N
XLogP6.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 56.44
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-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one (CID 118707709) is (E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(Br)cc4)nn3)c2)cc1.
What is the InChIKey of (E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The InChIKey is MSVUOTJSPHCLIR-LICLKQGHSA-N. The full InChI is InChI=1S/C27H25BrN4O/c1-3-31(4-2)24-15-8-20(9-16-24)10-17-27(33)22-6-5-7-25(18-22)32-19-26(29-30-32)21-11-13-23(28)14-12-21/h5-19H,3-4H2,1-2H3/b17-10+.
What are the key properties of (E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
(E)-1-[3-[4-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one has a molecular weight of 501.43 g/mol, XLogP of 6.44, 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-(4-bromophenyl)triazol-1-yl]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118707709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).