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

C22H22N4OS — CID 3309627

IUPAC1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H22N4OS/c1-16(27)21-23-26(19-8-5-4-6-9-19)22(20-10-7-15-28-20)25(21)18-13-11-17(12-14-18)24(2)3/h4-15,22H,1-3H3
InChIKeyDIRMVUNPEOPZFD-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.74
Rot. Bonds5

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

1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3309627) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3309627
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H22N4OS/c1-16(27)21-23-26(19-8-5-4-6-9-19)22(20-10-7-15-28-20)25(21)18-13-11-17(12-14-18)24(2)3/h4-15,22H,1-3H3
InChIKeyDIRMVUNPEOPZFD-UHFFFAOYSA-N
XLogP4.74
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.74
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-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (CID 3309627) is 1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is DIRMVUNPEOPZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-16(27)21-23-26(19-8-5-4-6-9-19)22(20-10-7-15-28-20)25(21)18-13-11-17(12-14-18)24(2)3/h4-15,22H,1-3H3.
What are the key properties of 1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 390.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)phenyl]-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3309627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).