1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone

C20H17N3OS — CID 2898097

IUPAC1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccccc1
InChIInChI=1S/C20H17N3OS/c1-15(24)19-21-23(17-11-6-3-7-12-17)20(18-13-8-14-25-18)22(19)16-9-4-2-5-10-16/h2-14,20H,1H3
InChIKeyTXHNVTOGOZAUQR-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.68
Rot. Bonds4

About 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone

1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone (PubChem CID 2898097) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone
PubChem CID2898097
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccccc1
InChIInChI=1S/C20H17N3OS/c1-15(24)19-21-23(17-11-6-3-7-12-17)20(18-13-8-14-25-18)22(19)16-9-4-2-5-10-16/h2-14,20H,1H3
InChIKeyTXHNVTOGOZAUQR-UHFFFAOYSA-N
XLogP4.68
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone (CID 2898097) is 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone is CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccccc1.
What is the InChIKey of 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is TXHNVTOGOZAUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-15(24)19-21-23(17-11-6-3-7-12-17)20(18-13-8-14-25-18)22(19)16-9-4-2-5-10-16/h2-14,20H,1H3.
What are the key properties of 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone?
1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 347.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diphenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 2898097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).