4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C18H23N3OS — CID 51358810

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2C(C)C2CC3CCC2C3)c1
InChIInChI=1S/C18H23N3OS/c1-11(16-9-12-6-7-13(16)8-12)21-17(19-20-18(21)23)14-4-3-5-15(10-14)22-2/h3-5,10-13,16H,6-9H2,1-2H3,(H,20,23)
InChIKeyQWXYNIQHHDGEKA-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.61
Rot. Bonds4

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 51358810) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID51358810
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2C(C)C2CC3CCC2C3)c1
InChIInChI=1S/C18H23N3OS/c1-11(16-9-12-6-7-13(16)8-12)21-17(19-20-18(21)23)14-4-3-5-15(10-14)22-2/h3-5,10-13,16H,6-9H2,1-2H3,(H,20,23)
InChIKeyQWXYNIQHHDGEKA-UHFFFAOYSA-N
XLogP4.61
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 51358810) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-c2n[nH]c(=S)n2C(C)C2CC3CCC2C3)c1.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QWXYNIQHHDGEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-11(16-9-12-6-7-13(16)8-12)21-17(19-20-18(21)23)14-4-3-5-15(10-14)22-2/h3-5,10-13,16H,6-9H2,1-2H3,(H,20,23).
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 329.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 51358810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).