5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide

C9H11F3N4OS — CID 114188216

IUPAC5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C9H11F3N4OS/c10-9(11,12)18-4-3-13-8(17)7-14-6(15-16-7)5-1-2-5/h5H,1-4H2,(H,13,17)(H,14,15,16)
InChIKeyQNPNATALALVPAV-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.66
Rot. Bonds5

About 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide

5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114188216) has the molecular formula C9H11F3N4OS and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID114188216
Molecular FormulaC9H11F3N4OS
Molecular Weight280.28 g/mol
Exact Mass280.06
IUPAC Name5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C9H11F3N4OS/c10-9(11,12)18-4-3-13-8(17)7-14-6(15-16-7)5-1-2-5/h5H,1-4H2,(H,13,17)(H,14,15,16)
InChIKeyQNPNATALALVPAV-UHFFFAOYSA-N
XLogP1.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide 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 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide (CID 114188216) is 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide is O=C(NCCSC(F)(F)F)c1n[nH]c(C2CC2)n1.
What is the InChIKey of 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QNPNATALALVPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4OS/c10-9(11,12)18-4-3-13-8(17)7-14-6(15-16-7)5-1-2-5/h5H,1-4H2,(H,13,17)(H,14,15,16).
What are the key properties of 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 280.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114188216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).