3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C16H19N3S — CID 115391332

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CC2CC3CCC2C3)n1-c1ccccc1
InChIInChI=1S/C16H19N3S/c20-16-18-17-15(19(16)14-4-2-1-3-5-14)10-13-9-11-6-7-12(13)8-11/h1-5,11-13H,6-10H2,(H,18,20)
InChIKeyZMJGTNZSFZGVQU-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.91
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391332) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391332
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CC2CC3CCC2C3)n1-c1ccccc1
InChIInChI=1S/C16H19N3S/c20-16-18-17-15(19(16)14-4-2-1-3-5-14)10-13-9-11-6-7-12(13)8-11/h1-5,11-13H,6-10H2,(H,18,20)
InChIKeyZMJGTNZSFZGVQU-UHFFFAOYSA-N
XLogP3.91
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 103164455
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391444
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione
CID 63683423
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 63683723
3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 7125026
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
CID 43327060
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391332) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CC2CC3CCC2C3)n1-c1ccccc1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZMJGTNZSFZGVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c20-16-18-17-15(19(16)14-4-2-1-3-5-14)10-13-9-11-6-7-12(13)8-11/h1-5,11-13H,6-10H2,(H,18,20).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 285.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).