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

C13H22N4S — CID 63318050

IUPAC4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCN(CCn1c(C2CC2)n[nH]c1=S)C1CCCC1
InChIInChI=1S/C13H22N4S/c1-16(11-4-2-3-5-11)8-9-17-12(10-6-7-10)14-15-13(17)18/h10-11H,2-9H2,1H3,(H,15,18)
InChIKeyXOZUXEJIOTVYIE-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.69
Rot. Bonds5

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

4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 63318050) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID63318050
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCN(CCn1c(C2CC2)n[nH]c1=S)C1CCCC1
InChIInChI=1S/C13H22N4S/c1-16(11-4-2-3-5-11)8-9-17-12(10-6-7-10)14-15-13(17)18/h10-11H,2-9H2,1H3,(H,15,18)
InChIKeyXOZUXEJIOTVYIE-UHFFFAOYSA-N
XLogP2.69
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.69
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

3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
3-cyclopentyl-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391255
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62978869
3-cyclopropyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227090
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816813
3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione
CID 63244039
3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 165469191
3-[2-[cyclopentyl(methyl)amino]ethyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138679

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 63318050) is 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is CN(CCn1c(C2CC2)n[nH]c1=S)C1CCCC1.
What is the InChIKey of 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XOZUXEJIOTVYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-16(11-4-2-3-5-11)8-9-17-12(10-6-7-10)14-15-13(17)18/h10-11H,2-9H2,1H3,(H,15,18).
What are the key properties of 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 266.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63318050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).