1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol

C6H8F3N3S — CID 57131925

IUPAC1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol
SMILESCC(S)c1nnc(C(F)(F)F)n1C
InChIInChI=1S/C6H8F3N3S/c1-3(13)4-10-11-5(12(4)2)6(7,8)9/h3,13H,1-2H3
InChIKeyAEZZTGFZWCXUAZ-UHFFFAOYSA-N
MW211.21 g/mol
LogP1.82
Rot. Bonds1

About 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol

1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol (PubChem CID 57131925) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol.

Molecular Properties

Compound Name1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol
PubChem CID57131925
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol
SMILESCC(S)c1nnc(C(F)(F)F)n1C
InChIInChI=1S/C6H8F3N3S/c1-3(13)4-10-11-5(12(4)2)6(7,8)9/h3,13H,1-2H3
InChIKeyAEZZTGFZWCXUAZ-UHFFFAOYSA-N
XLogP1.82
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
CID 19978585
3-Methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395396
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
3,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59887060
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(2-Fluoroethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234464
5-Ethyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 89019157
3-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89019247
3-Ethyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89019257
3,4-Dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89185710
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol?
The IUPAC name of 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol (CID 57131925) is 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol.
What is the SMILES notation for 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol?
The canonical SMILES for 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol is CC(S)c1nnc(C(F)(F)F)n1C.
What is the InChIKey of 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol?
The InChIKey is AEZZTGFZWCXUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c1-3(13)4-10-11-5(12(4)2)6(7,8)9/h3,13H,1-2H3.
What are the key properties of 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol?
1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol has a molecular weight of 211.21 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol is sourced from PubChem (CID 57131925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).