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

C7H10F3N3S — CID 173277694

IUPAC1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol
SMILESCCC(S)c1nnc(C(F)(F)F)n1C
InChIInChI=1S/C7H10F3N3S/c1-3-4(14)5-11-12-6(13(5)2)7(8,9)10/h4,14H,3H2,1-2H3
InChIKeyACZDICXUNJCUDR-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.21
Rot. Bonds2

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

1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol (PubChem CID 173277694) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol.

Molecular Properties

Compound Name1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol
PubChem CID173277694
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol
SMILESCCC(S)c1nnc(C(F)(F)F)n1C
InChIInChI=1S/C7H10F3N3S/c1-3-4(14)5-11-12-6(13(5)2)7(8,9)10/h4,14H,3H2,1-2H3
InChIKeyACZDICXUNJCUDR-UHFFFAOYSA-N
XLogP2.21
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.21
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
4-Butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395419
1-[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol
CID 57131925
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
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
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
3,4-Diethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 91362534
3-(2-Fluoroethyl)-4,5-dimethyl-1,2,4-triazole
CID 117905812

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol?
The IUPAC name of 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol (CID 173277694) is 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol.
What is the SMILES notation for 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol?
The canonical SMILES for 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol is CCC(S)c1nnc(C(F)(F)F)n1C.
What is the InChIKey of 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol?
The InChIKey is ACZDICXUNJCUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-3-4(14)5-11-12-6(13(5)2)7(8,9)10/h4,14H,3H2,1-2H3.
What are the key properties of 1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol?
1-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol has a molecular weight of 225.24 g/mol, XLogP of 2.21, 2 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]propane-1-thiol is sourced from PubChem (CID 173277694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).