3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione

C11H19N3S — CID 63829600

IUPAC3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CC1(C)CCCC1
InChIInChI=1S/C11H19N3S/c1-3-9-12-13-10(15)14(9)8-11(2)6-4-5-7-11/h3-8H2,1-2H3,(H,13,15)
InChIKeyJBTXDLSANXFKEF-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.08
Rot. Bonds3

About 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione

3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 63829600) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID63829600
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CC1(C)CCCC1
InChIInChI=1S/C11H19N3S/c1-3-9-12-13-10(15)14(9)8-11(2)6-4-5-7-11/h3-8H2,1-2H3,(H,13,15)
InChIKeyJBTXDLSANXFKEF-UHFFFAOYSA-N
XLogP3.08
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.08
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

4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63829958
4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63829959
3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 79362670
4-ethyl-3-(1-methylcyclopentyl)-1H-1,2,4-triazole-5-thione
CID 115389531
3-chloro-4-[(1-methylcyclopentyl)methyl]-5-propyl-1,2,4-triazole
CID 63829791
3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
CID 106290343
4-(2-cyclopentyloxyethyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 63826502
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 63958853
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione
CID 66147612
3-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 63159186
4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 83017824

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione (CID 63829600) is 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1CC1(C)CCCC1.
What is the InChIKey of 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JBTXDLSANXFKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-3-9-12-13-10(15)14(9)8-11(2)6-4-5-7-11/h3-8H2,1-2H3,(H,13,15).
What are the key properties of 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 225.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63829600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).