3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C15H20N4S — CID 82452246

IUPAC3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc2c(cc1-c1n[nH]c(=S)n1CC(C)C)CCC2
InChIInChI=1S/C15H20N4S/c1-9(2)8-19-14(17-18-15(19)20)12-7-11-5-4-6-13(11)16-10(12)3/h7,9H,4-6,8H2,1-3H3,(H,18,20)
InChIKeyZMNULJGPAYZPDQ-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.46
Rot. Bonds3

About 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 82452246) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID82452246
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc2c(cc1-c1n[nH]c(=S)n1CC(C)C)CCC2
InChIInChI=1S/C15H20N4S/c1-9(2)8-19-14(17-18-15(19)20)12-7-11-5-4-6-13(11)16-10(12)3/h7,9H,4-6,8H2,1-3H3,(H,18,20)
InChIKeyZMNULJGPAYZPDQ-UHFFFAOYSA-N
XLogP3.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione
CID 82452245
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
3-(3-bromo-2-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 107954498
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390949
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850
4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 136935144

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 82452246) is 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is Cc1nc2c(cc1-c1n[nH]c(=S)n1CC(C)C)CCC2.
What is the InChIKey of 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZMNULJGPAYZPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-9(2)8-19-14(17-18-15(19)20)12-7-11-5-4-6-13(11)16-10(12)3/h7,9H,4-6,8H2,1-3H3,(H,18,20).
What are the key properties of 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 288.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82452246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).