4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C15H20N4S — CID 64916424

IUPAC4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCC1CCC(n2c(-c3cccnc3)n[nH]c2=S)C1C
InChIInChI=1S/C15H20N4S/c1-3-11-6-7-13(10(11)2)19-14(17-18-15(19)20)12-5-4-8-16-9-12/h4-5,8-11,13H,3,6-7H2,1-2H3,(H,18,20)
InChIKeyCNIREPDTPBLLEA-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.00
Rot. Bonds3

About 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 64916424) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID64916424
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCC1CCC(n2c(-c3cccnc3)n[nH]c2=S)C1C
InChIInChI=1S/C15H20N4S/c1-3-11-6-7-13(10(11)2)19-14(17-18-15(19)20)12-5-4-8-16-9-12/h4-5,8-11,13H,3,6-7H2,1-2H3,(H,18,20)
InChIKeyCNIREPDTPBLLEA-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114504953
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63546539
3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 103063641
4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61480161
4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43331916
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114108684
4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43154572
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 63683723
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 64916424) is 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CCC1CCC(n2c(-c3cccnc3)n[nH]c2=S)C1C.
What is the InChIKey of 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CNIREPDTPBLLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-3-11-6-7-13(10(11)2)19-14(17-18-15(19)20)12-5-4-8-16-9-12/h4-5,8-11,13H,3,6-7H2,1-2H3,(H,18,20).
What are the key properties of 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 288.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64916424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).