2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione

C6H8F3N3OS — CID 103208803

IUPAC2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(COCC(F)(F)F)nc1=S
InChIInChI=1S/C6H8F3N3OS/c1-12-5(14)10-4(11-12)2-13-3-6(7,8)9/h2-3H2,1H3,(H,10,11,14)
InChIKeyGSTMXGBOGDUZSO-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.56
Rot. Bonds3

About 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione

2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione (PubChem CID 103208803) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione
PubChem CID103208803
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(COCC(F)(F)F)nc1=S
InChIInChI=1S/C6H8F3N3OS/c1-12-5(14)10-4(11-12)2-13-3-6(7,8)9/h2-3H2,1H3,(H,10,11,14)
InChIKeyGSTMXGBOGDUZSO-UHFFFAOYSA-N
XLogP1.56
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione (CID 103208803) is 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione is Cn1[nH]c(COCC(F)(F)F)nc1=S.
What is the InChIKey of 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is GSTMXGBOGDUZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c1-12-5(14)10-4(11-12)2-13-3-6(7,8)9/h2-3H2,1H3,(H,10,11,14).
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione?
2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 227.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 103208803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).