3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C23H25N3O2S — CID 15945074

IUPAC3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCC(C)(C)c1ccc(-c2nnc(SC3CCOC3=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H25N3O2S/c1-23(2,3)18-11-9-17(10-12-18)20-24-25-22(29-19-13-14-28-21(19)27)26(20)15-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3
InChIKeyWJOFULYISXFZAC-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.70
Rot. Bonds5

About 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 15945074) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID15945074
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCC(C)(C)c1ccc(-c2nnc(SC3CCOC3=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H25N3O2S/c1-23(2,3)18-11-9-17(10-12-18)20-24-25-22(29-19-13-14-28-21(19)27)26(20)15-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3
InChIKeyWJOFULYISXFZAC-UHFFFAOYSA-N
XLogP4.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 15945074) is 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is CC(C)(C)c1ccc(-c2nnc(SC3CCOC3=O)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is WJOFULYISXFZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-23(2,3)18-11-9-17(10-12-18)20-24-25-22(29-19-13-14-28-21(19)27)26(20)15-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3.
What are the key properties of 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 407.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 15945074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).