4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione

C9H13F3N4S — CID 113433984

IUPAC4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)6-4-2-1-3-5(6)7-14-15-8(17)16(7)13/h5-6H,1-4,13H2,(H,15,17)
InChIKeyXHZDTDAGIXXIQI-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.49
Rot. Bonds1

About 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione (PubChem CID 113433984) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
PubChem CID113433984
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC Name4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)6-4-2-1-3-5(6)7-14-15-8(17)16(7)13/h5-6H,1-4,13H2,(H,15,17)
InChIKeyXHZDTDAGIXXIQI-UHFFFAOYSA-N
XLogP2.49
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622370
4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622363
4-amino-3-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 15519784
3-cyclopentyl-5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole
CID 104622352
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 102557871
3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 165469191
ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate
CID 104622708
4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13392743
5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride
CID 113434049
4-amino-3-(5-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 114825995
4-amino-6-cyclopropyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 82018063
4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione
CID 130530710

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione (CID 113433984) is 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione is Nn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XHZDTDAGIXXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S/c10-9(11,12)6-4-2-1-3-5(6)7-14-15-8(17)16(7)13/h5-6H,1-4,13H2,(H,15,17).
What are the key properties of 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113433984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).