2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile

C21H15N5OS — CID 166626511

IUPAC2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1
InChIInChI=1S/C21H15N5OS/c22-10-15-6-7-18-16(8-15)9-19(28-18)20-25-21(12-27-20,11-26-14-23-13-24-26)17-4-2-1-3-5-17/h1-9,13-14H,11-12H2
InChIKeyRZZJEMSZIIOYGU-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.74
Rot. Bonds4

About 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile

2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile (PubChem CID 166626511) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile
PubChem CID166626511
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1
InChIInChI=1S/C21H15N5OS/c22-10-15-6-7-18-16(8-15)9-19(28-18)20-25-21(12-27-20,11-26-14-23-13-24-26)17-4-2-1-3-5-17/h1-9,13-14H,11-12H2
InChIKeyRZZJEMSZIIOYGU-UHFFFAOYSA-N
XLogP3.74
TPSA76.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile (CID 166626511) is 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile is N#Cc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1.
What is the InChIKey of 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile?
The InChIKey is RZZJEMSZIIOYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c22-10-15-6-7-18-16(8-15)9-19(28-18)20-25-21(12-27-20,11-26-14-23-13-24-26)17-4-2-1-3-5-17/h1-9,13-14H,11-12H2.
What are the key properties of 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile?
2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile has a molecular weight of 385.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazol-2-yl]-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 166626511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).