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

C17H19N3OS — CID 7223639

IUPAC4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(CSc2n[nH]c(=O)n2[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C17H19N3OS/c1-11-2-4-12(5-3-11)10-22-17-19-18-16(21)20(17)15-9-13-6-7-14(15)8-13/h2-7,13-15H,8-10H2,1H3,(H,18,21)/t13-,14-,15+/m1/s1
InChIKeyCGRQZILUWHNVJK-KFWWJZLASA-N
MW313.43 g/mol
LogP3.31
Rot. Bonds4

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

4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 7223639) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID7223639
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(CSc2n[nH]c(=O)n2[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C17H19N3OS/c1-11-2-4-12(5-3-11)10-22-17-19-18-16(21)20(17)15-9-13-6-7-14(15)8-13/h2-7,13-15H,8-10H2,1H3,(H,18,21)/t13-,14-,15+/m1/s1
InChIKeyCGRQZILUWHNVJK-KFWWJZLASA-N
XLogP3.31
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.31
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 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 7223639) is 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is Cc1ccc(CSc2n[nH]c(=O)n2[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CGRQZILUWHNVJK-KFWWJZLASA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11-2-4-12(5-3-11)10-22-17-19-18-16(21)20(17)15-9-13-6-7-14(15)8-13/h2-7,13-15H,8-10H2,1H3,(H,18,21)/t13-,14-,15+/m1/s1.
What are the key properties of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 313.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 7223639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).