4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione

C10H17F3N4S — CID 55008784

IUPAC4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCCN(CC(F)(F)F)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H17F3N4S/c1-4-5-16(6-10(11,12)13)8-14-15-9(18)17(8)7(2)3/h7H,4-6H2,1-3H3,(H,15,18)
InChIKeyJITRZRYUUONFHR-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.30
Rot. Bonds5

About 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione

4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 55008784) has the molecular formula C10H17F3N4S and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID55008784
Molecular FormulaC10H17F3N4S
Molecular Weight282.34 g/mol
Exact Mass282.11
IUPAC Name4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCCN(CC(F)(F)F)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H17F3N4S/c1-4-5-16(6-10(11,12)13)8-14-15-9(18)17(8)7(2)3/h7H,4-6H2,1-3H3,(H,15,18)
InChIKeyJITRZRYUUONFHR-UHFFFAOYSA-N
XLogP3.30
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)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-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (CID 55008784) is 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is CCCN(CC(F)(F)F)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JITRZRYUUONFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4S/c1-4-5-16(6-10(11,12)13)8-14-15-9(18)17(8)7(2)3/h7H,4-6H2,1-3H3,(H,15,18).
What are the key properties of 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 282.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55008784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).