1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone

C24H26N4OS — CID 3762071

IUPAC1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCN(CC)c1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C24H26N4OS/c1-4-26(5-2)19-13-15-20(16-14-19)27-23(18(3)29)25-28(21-10-7-6-8-11-21)24(27)22-12-9-17-30-22/h6-17,24H,4-5H2,1-3H3
InChIKeyGDWFDWSGXBBQTQ-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.52
Rot. Bonds7

About 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone

1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3762071) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3762071
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCN(CC)c1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C24H26N4OS/c1-4-26(5-2)19-13-15-20(16-14-19)27-23(18(3)29)25-28(21-10-7-6-8-11-21)24(27)22-12-9-17-30-22/h6-17,24H,4-5H2,1-3H3
InChIKeyGDWFDWSGXBBQTQ-UHFFFAOYSA-N
XLogP5.52
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (CID 3762071) is 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is CCN(CC)c1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1.
What is the InChIKey of 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is GDWFDWSGXBBQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-4-26(5-2)19-13-15-20(16-14-19)27-23(18(3)29)25-28(21-10-7-6-8-11-21)24(27)22-12-9-17-30-22/h6-17,24H,4-5H2,1-3H3.
What are the key properties of 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 418.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(diethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3762071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).