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

C27H26N4O — CID 118707702

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1
InChIInChI=1S/C27H26N4O/c1-3-30(4-2)24-16-13-21(14-17-24)15-18-27(32)23-11-8-12-25(19-23)31-20-26(28-29-31)22-9-6-5-7-10-22/h5-20H,3-4H2,1-2H3/b18-15+
InChIKeyDVXLONVAZYJZKC-OBGWFSINSA-N
MW422.53 g/mol
LogP5.68
Rot. Bonds8

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

(E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 118707702) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID118707702
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1
InChIInChI=1S/C27H26N4O/c1-3-30(4-2)24-16-13-21(14-17-24)15-18-27(32)23-11-8-12-25(19-23)31-20-26(28-29-31)22-9-6-5-7-10-22/h5-20H,3-4H2,1-2H3/b18-15+
InChIKeyDVXLONVAZYJZKC-OBGWFSINSA-N
XLogP5.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.68
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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Related Compounds

1-phenyl-3-(1-m-tolyl-1H-tetrazol-5-yl)propan-1-one
CID 46890278
(2-Methylphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681516
(2-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681680
(3-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681681
(4-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681682
(2-aminophenyl)(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone
CID 71681838
(2-Aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone
CID 71681839
(2-Aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone
CID 71681843
(2-Aminophenyl)-[1-(3-phenylphenyl)triazol-4-yl]methanone
CID 71681844
1-[4-(5-tert-butyl-1H-1,2,3-triazol-1-yl)phenyl]ethan-1-one
CID 747469
N-(1,3-diphenyl-1H-pyrazol-4-yl)benzamide
CID 2110831
[4-[[4-(4-Pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793584

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one (CID 118707702) is (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is DVXLONVAZYJZKC-OBGWFSINSA-N. The full InChI is InChI=1S/C27H26N4O/c1-3-30(4-2)24-16-13-21(14-17-24)15-18-27(32)23-11-8-12-25(19-23)31-20-26(28-29-31)22-9-6-5-7-10-22/h5-20H,3-4H2,1-2H3/b18-15+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 422.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-[3-(4-phenyltriazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118707702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).