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

C10H14F3N3S — CID 104622370

IUPAC4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C10H14F3N3S/c1-16-8(14-15-9(16)17)6-4-2-3-5-7(6)10(11,12)13/h6-7H,2-5H2,1H3,(H,15,17)
InChIKeyROGVIIUWXFOXFS-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.31
Rot. Bonds1

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

4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione (PubChem CID 104622370) has the molecular formula C10H14F3N3S and a molecular weight of 265.30 g/mol. Its IUPAC name is 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
PubChem CID104622370
Molecular FormulaC10H14F3N3S
Molecular Weight265.30 g/mol
Exact Mass265.09
IUPAC Name4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C10H14F3N3S/c1-16-8(14-15-9(16)17)6-4-2-3-5-7(6)10(11,12)13/h6-7H,2-5H2,1H3,(H,15,17)
InChIKeyROGVIIUWXFOXFS-UHFFFAOYSA-N
XLogP3.31
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 113433984
4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622363
3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389396
4-methyl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
CID 115389424
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 102557871
3-cyclopentyl-5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole
CID 104622352
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622996
ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate
CID 104622708
3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 62369793
3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300148
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27518341

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione (CID 104622370) is 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione is Cn1c(C2CCCCC2C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ROGVIIUWXFOXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3S/c1-16-8(14-15-9(16)17)6-4-2-3-5-7(6)10(11,12)13/h6-7H,2-5H2,1H3,(H,15,17).
What are the key properties of 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 265.30 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104622370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).