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

C9H12F3N3OS — CID 55259920

IUPAC3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)COCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)5-16-4-3-15-7(6-1-2-6)13-14-8(15)17/h6H,1-5H2,(H,14,17)
InChIKeyAHIXZCQFMIZSSZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.40
Rot. Bonds5

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

3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 55259920) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID55259920
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)COCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)5-16-4-3-15-7(6-1-2-6)13-14-8(15)17/h6H,1-5H2,(H,14,17)
InChIKeyAHIXZCQFMIZSSZ-UHFFFAOYSA-N
XLogP2.40
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-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

Related Compounds

3-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827907
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827908
3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828625
4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208782
4-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208785
4-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208792
4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208793
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208798
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 103310063
4-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 105904448
3-cyclopropyl-4-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 105904451

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 55259920) is 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)COCCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AHIXZCQFMIZSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c10-9(11,12)5-16-4-3-15-7(6-1-2-6)13-14-8(15)17/h6H,1-5H2,(H,14,17).
What are the key properties of 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 267.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55259920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).