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

C21H18ClN3OS — CID 6618636

IUPAC1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N1c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3OS/c1-14-5-9-17(10-6-14)24-20(15(2)26)23-25(18-11-7-16(22)8-12-18)21(24)19-4-3-13-27-19/h3-13,21H,1-2H3
InChIKeyOFNCQCUHZYVBKU-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.64
Rot. Bonds4

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

1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 6618636) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID6618636
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N1c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3OS/c1-14-5-9-17(10-6-14)24-20(15(2)26)23-25(18-11-7-16(22)8-12-18)21(24)19-4-3-13-27-19/h3-13,21H,1-2H3
InChIKeyOFNCQCUHZYVBKU-UHFFFAOYSA-N
XLogP5.64
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (CID 6618636) is 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N1c1ccc(C)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is OFNCQCUHZYVBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-14-5-9-17(10-6-14)24-20(15(2)26)23-25(18-11-7-16(22)8-12-18)21(24)19-4-3-13-27-19/h3-13,21H,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 395.92 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-(4-methylphenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 6618636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).