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

C11H20N4S — CID 43645274

IUPAC4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)N(C)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H20N4S/c1-4-8(5-2)14(3)10-12-13-11(16)15(10)9-6-7-9/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyFEKPHWZVXJAVFV-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.90
Rot. Bonds5

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

4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645274) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645274
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)N(C)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H20N4S/c1-4-8(5-2)14(3)10-12-13-11(16)15(10)9-6-7-9/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyFEKPHWZVXJAVFV-UHFFFAOYSA-N
XLogP2.90
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione (CID 43645274) is 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione is CCC(CC)N(C)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FEKPHWZVXJAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-4-8(5-2)14(3)10-12-13-11(16)15(10)9-6-7-9/h8-9H,4-7H2,1-3H3,(H,13,16).
What are the key properties of 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 240.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).