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

C12H20N4S — CID 61445809

IUPAC3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(c1n[nH]c(=S)n1C1CC1)C1CC1
InChIInChI=1S/C12H20N4S/c1-2-3-8-15(9-4-5-9)11-13-14-12(17)16(11)10-6-7-10/h9-10H,2-8H2,1H3,(H,14,17)
InChIKeyLLJFQJPMADYLMX-UHFFFAOYSA-N
MW252.39 g/mol
LogP3.04
Rot. Bonds6

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

3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 61445809) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID61445809
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(c1n[nH]c(=S)n1C1CC1)C1CC1
InChIInChI=1S/C12H20N4S/c1-2-3-8-15(9-4-5-9)11-13-14-12(17)16(11)10-6-7-10/h9-10H,2-8H2,1H3,(H,14,17)
InChIKeyLLJFQJPMADYLMX-UHFFFAOYSA-N
XLogP3.04
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 61445809) is 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is CCCCN(c1n[nH]c(=S)n1C1CC1)C1CC1.
What is the InChIKey of 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LLJFQJPMADYLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-3-8-15(9-4-5-9)11-13-14-12(17)16(11)10-6-7-10/h9-10H,2-8H2,1H3,(H,14,17).
What are the key properties of 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 252.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61445809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).