2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole

C20H16N4OS — CID 155672434

IUPAC2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESc1ccc(C2(Cn3cncn3)COC(c3cc4ccccc4s3)=N2)cc1
InChIInChI=1S/C20H16N4OS/c1-2-7-16(8-3-1)20(11-24-14-21-13-22-24)12-25-19(23-20)18-10-15-6-4-5-9-17(15)26-18/h1-10,13-14H,11-12H2
InChIKeyZAIIGYZYRVYMNK-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.87
Rot. Bonds4

About 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole

2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 155672434) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID155672434
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESc1ccc(C2(Cn3cncn3)COC(c3cc4ccccc4s3)=N2)cc1
InChIInChI=1S/C20H16N4OS/c1-2-7-16(8-3-1)20(11-24-14-21-13-22-24)12-25-19(23-20)18-10-15-6-4-5-9-17(15)26-18/h1-10,13-14H,11-12H2
InChIKeyZAIIGYZYRVYMNK-UHFFFAOYSA-N
XLogP3.87
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (CID 155672434) is 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is c1ccc(C2(Cn3cncn3)COC(c3cc4ccccc4s3)=N2)cc1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is ZAIIGYZYRVYMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-2-7-16(8-3-1)20(11-24-14-21-13-22-24)12-25-19(23-20)18-10-15-6-4-5-9-17(15)26-18/h1-10,13-14H,11-12H2.
What are the key properties of 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole has a molecular weight of 360.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 155672434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).