4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate

C4H3F3N3S- — CID 40580666

IUPAC4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
SMILESCn1c([S-])nnc1C(F)(F)F
InChIInChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)/p-1
InChIKeyHUZASKHMPBJXJP-UHFFFAOYSA-M
MW182.15 g/mol
LogP0.74
Rot. Bonds

About 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate

4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate (PubChem CID 40580666) has the molecular formula C4H3F3N3S- and a molecular weight of 182.15 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
PubChem CID40580666
Molecular FormulaC4H3F3N3S-
Molecular Weight182.15 g/mol
Exact Mass182.00
IUPAC Name4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
SMILESCn1c([S-])nnc1C(F)(F)F
InChIInChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)/p-1
InChIKeyHUZASKHMPBJXJP-UHFFFAOYSA-M
XLogP0.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-(methylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 550302
4-Methyl-3-(trifluoromethyl)-4H-1,2,4-triazole
CID 23067454
4-Methyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811613
4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 10933308
3-Ethylsulfanyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868358
4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
3-Methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395396
sodium 4-methyl-5-trifluoromethyl-4H-1,2,4-triazole-3-sulphonate
CID 23720353
4-Methyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]disulfanyl]-5-(trifluoromethyl)-1,2,4-triazole
CID 57738953
1,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997891
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
3-Fluoro-1-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59173009

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate (CID 40580666) is 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate is Cn1c([S-])nnc1C(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate?
The InChIKey is HUZASKHMPBJXJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)/p-1.
What are the key properties of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate?
4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate has a molecular weight of 182.15 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 40580666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).