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

C10H18N4S — CID 16767869

IUPAC3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(C)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H18N4S/c1-3-4-7-13(2)9-11-12-10(15)14(9)8-5-6-8/h8H,3-7H2,1-2H3,(H,12,15)
InChIKeyJCEIUZFBVKUHKR-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.51
Rot. Bonds5

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

3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 16767869) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID16767869
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(C)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H18N4S/c1-3-4-7-13(2)9-11-12-10(15)14(9)8-5-6-8/h8H,3-7H2,1-2H3,(H,12,15)
InChIKeyJCEIUZFBVKUHKR-UHFFFAOYSA-N
XLogP2.51
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.51
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(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 16767869) is 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is CCCCN(C)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JCEIUZFBVKUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-3-4-7-13(2)9-11-12-10(15)14(9)8-5-6-8/h8H,3-7H2,1-2H3,(H,12,15).
What are the key properties of 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 226.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16767869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).