4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C15H19N3OS — CID 98148543

IUPAC4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESC[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C15H19N3OS/c1-9(12-8-10-4-5-11(12)7-10)18-14(16-17-15(18)20)13-3-2-6-19-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,20)/t9-,10+,11+,12-/m1/s1
InChIKeyBMFYLIVNFBIFOS-NOOOWODRSA-N
MW289.40 g/mol
LogP4.20
Rot. Bonds3

About 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 98148543) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID98148543
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESC[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C15H19N3OS/c1-9(12-8-10-4-5-11(12)7-10)18-14(16-17-15(18)20)13-3-2-6-19-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,20)/t9-,10+,11+,12-/m1/s1
InChIKeyBMFYLIVNFBIFOS-NOOOWODRSA-N
XLogP4.20
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.20
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-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 98148543) is 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BMFYLIVNFBIFOS-NOOOWODRSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-9(12-8-10-4-5-11(12)7-10)18-14(16-17-15(18)20)13-3-2-6-19-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,20)/t9-,10+,11+,12-/m1/s1.
What are the key properties of 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 98148543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).