5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

C17H24N4S — CID 7479951

IUPAC5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCCc1ccc(-c2nc(=S)n(CN3CCC[C@@H](C)C3)[nH]2)cc1
InChIInChI=1S/C17H24N4S/c1-3-14-6-8-15(9-7-14)16-18-17(22)21(19-16)12-20-10-4-5-13(2)11-20/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,19,22)/t13-/m1/s1
InChIKeyLFUVZZRWFAZFTR-CYBMUJFWSA-N
MW316.47 g/mol
LogP3.86
Rot. Bonds4

About 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 7479951) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID7479951
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCCc1ccc(-c2nc(=S)n(CN3CCC[C@@H](C)C3)[nH]2)cc1
InChIInChI=1S/C17H24N4S/c1-3-14-6-8-15(9-7-14)16-18-17(22)21(19-16)12-20-10-4-5-13(2)11-20/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,19,22)/t13-/m1/s1
InChIKeyLFUVZZRWFAZFTR-CYBMUJFWSA-N
XLogP3.86
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.86
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 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 7479951) is 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is CCc1ccc(-c2nc(=S)n(CN3CCC[C@@H](C)C3)[nH]2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is LFUVZZRWFAZFTR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4S/c1-3-14-6-8-15(9-7-14)16-18-17(22)21(19-16)12-20-10-4-5-13(2)11-20/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,19,22)/t13-/m1/s1.
What are the key properties of 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 316.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 7479951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).