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

C11H20N4S — CID 43424289

IUPAC3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(CC)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H20N4S/c1-3-5-8-14(4-2)10-12-13-11(16)15(10)9-6-7-9/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyGDWLPCIRZDFGOE-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.90
Rot. Bonds6

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

3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 43424289) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID43424289
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(CC)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H20N4S/c1-3-5-8-14(4-2)10-12-13-11(16)15(10)9-6-7-9/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyGDWLPCIRZDFGOE-UHFFFAOYSA-N
XLogP2.90
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.90
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-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione
CID 102995871
3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 61445809
4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione
CID 63954003
4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645274
3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 43645575
4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 63409260
4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645667
4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
CID 63700434
4-ethyl-3-[ethyl(propyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645620
4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione
CID 103190491
4-cyclopentyl-3-[methyl(4-methylpentan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 55000431
4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 62205239

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 43424289) is 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is CCCCN(CC)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GDWLPCIRZDFGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-3-5-8-14(4-2)10-12-13-11(16)15(10)9-6-7-9/h9H,3-8H2,1-2H3,(H,13,16).
What are the key properties of 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 240.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).