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

C21H19N3O2S — CID 2898286

IUPAC1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C21H19N3O2S/c1-15(25)20-22-24(17-7-4-3-5-8-17)21(19-9-6-14-27-19)23(20)16-10-12-18(26-2)13-11-16/h3-14,21H,1-2H3
InChIKeyMNGCYDLCKBXSBD-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.68
Rot. Bonds5

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

1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 2898286) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID2898286
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C21H19N3O2S/c1-15(25)20-22-24(17-7-4-3-5-8-17)21(19-9-6-14-27-19)23(20)16-10-12-18(26-2)13-11-16/h3-14,21H,1-2H3
InChIKeyMNGCYDLCKBXSBD-UHFFFAOYSA-N
XLogP4.68
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (CID 2898286) is 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is COc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is MNGCYDLCKBXSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15(25)20-22-24(17-7-4-3-5-8-17)21(19-9-6-14-27-19)23(20)16-10-12-18(26-2)13-11-16/h3-14,21H,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 377.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 2898286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).