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

C22H21ClN4OS — CID 3825166

IUPAC1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H21ClN4OS/c1-15(28)21-24-27(19-8-6-16(23)7-9-19)22(20-5-4-14-29-20)26(21)18-12-10-17(11-13-18)25(2)3/h4-14,22H,1-3H3
InChIKeyJSTDCJQVOLSWRR-UHFFFAOYSA-N
MW424.96 g/mol
LogP5.40
Rot. Bonds5

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

1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3825166) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3825166
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H21ClN4OS/c1-15(28)21-24-27(19-8-6-16(23)7-9-19)22(20-5-4-14-29-20)26(21)18-12-10-17(11-13-18)25(2)3/h4-14,22H,1-3H3
InChIKeyJSTDCJQVOLSWRR-UHFFFAOYSA-N
XLogP5.40
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 55.40
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-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (CID 3825166) is 1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is JSTDCJQVOLSWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-15(28)21-24-27(19-8-6-16(23)7-9-19)22(20-5-4-14-29-20)26(21)18-12-10-17(11-13-18)25(2)3/h4-14,22H,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 424.96 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3825166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).