3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one

C16H17N3OS — CID 6927577

IUPAC3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2)n1[C@@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H17N3OS/c20-15-17-18-16(21-10-11-4-2-1-3-5-11)19(15)14-9-12-6-7-13(14)8-12/h1-7,12-14H,8-10H2,(H,17,20)/t12-,13-,14-/m1/s1
InChIKeyKNUNIVTUWYFMBW-MGPQQGTHSA-N
MW299.40 g/mol
LogP3.00
Rot. Bonds4

About 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one

3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one (PubChem CID 6927577) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one
PubChem CID6927577
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2)n1[C@@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H17N3OS/c20-15-17-18-16(21-10-11-4-2-1-3-5-11)19(15)14-9-12-6-7-13(14)8-12/h1-7,12-14H,8-10H2,(H,17,20)/t12-,13-,14-/m1/s1
InChIKeyKNUNIVTUWYFMBW-MGPQQGTHSA-N
XLogP3.00
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one (CID 6927577) is 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccccc2)n1[C@@H]1C[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KNUNIVTUWYFMBW-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-15-17-18-16(21-10-11-4-2-1-3-5-11)19(15)14-9-12-6-7-13(14)8-12/h1-7,12-14H,8-10H2,(H,17,20)/t12-,13-,14-/m1/s1.
What are the key properties of 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one?
3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one has a molecular weight of 299.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 6927577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).