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

C16H16ClN3OS — CID 2747024

IUPAC4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccc(Cl)cc2)n1C1CC2C=CC1C2
InChIInChI=1S/C16H16ClN3OS/c17-13-5-2-10(3-6-13)9-22-16-19-18-15(21)20(16)14-8-11-1-4-12(14)7-11/h1-6,11-12,14H,7-9H2,(H,18,21)
InChIKeyRXFGXLAWXKSNCZ-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.65
Rot. Bonds4

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

4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 2747024) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID2747024
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccc(Cl)cc2)n1C1CC2C=CC1C2
InChIInChI=1S/C16H16ClN3OS/c17-13-5-2-10(3-6-13)9-22-16-19-18-15(21)20(16)14-8-11-1-4-12(14)7-11/h1-6,11-12,14H,7-9H2,(H,18,21)
InChIKeyRXFGXLAWXKSNCZ-UHFFFAOYSA-N
XLogP3.65
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.65
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-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 2747024) is 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccc(Cl)cc2)n1C1CC2C=CC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RXFGXLAWXKSNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c17-13-5-2-10(3-6-13)9-22-16-19-18-15(21)20(16)14-8-11-1-4-12(14)7-11/h1-6,11-12,14H,7-9H2,(H,18,21).
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 333.84 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2747024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).