4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C18H19N5S — CID 7306199

IUPAC4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H19N5S/c24-18-22-21-17(23(18)16-9-11-6-7-13(16)8-11)15-10-14(19-20-15)12-4-2-1-3-5-12/h1-5,10-11,13,16H,6-9H2,(H,19,20)(H,22,24)/t11-,13-,16-/m0/s1
InChIKeyOSFZORVBUDRRDS-RBOXIYTFSA-N
MW337.45 g/mol
LogP4.36
Rot. Bonds3

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

4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 7306199) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID7306199
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H19N5S/c24-18-22-21-17(23(18)16-9-11-6-7-13(16)8-11)15-10-14(19-20-15)12-4-2-1-3-5-12/h1-5,10-11,13,16H,6-9H2,(H,19,20)(H,22,24)/t11-,13-,16-/m0/s1
InChIKeyOSFZORVBUDRRDS-RBOXIYTFSA-N
XLogP4.36
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 7306199) is 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OSFZORVBUDRRDS-RBOXIYTFSA-N. The full InChI is InChI=1S/C18H19N5S/c24-18-22-21-17(23(18)16-9-11-6-7-13(16)8-11)15-10-14(19-20-15)12-4-2-1-3-5-12/h1-5,10-11,13,16H,6-9H2,(H,19,20)(H,22,24)/t11-,13-,16-/m0/s1.
What are the key properties of 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 337.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7306199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).