1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide

C7H9F3N4OS — CID 62949634

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CCOCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4OS/c8-7(9,10)3-15-2-1-14-4-12-6(13-14)5(11)16/h4H,1-3H2,(H2,11,16)
InChIKeyWVAICCZCRHKOJJ-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.49
Rot. Bonds5

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide

1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62949634) has the molecular formula C7H9F3N4OS and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62949634
Molecular FormulaC7H9F3N4OS
Molecular Weight254.24 g/mol
Exact Mass254.04
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CCOCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4OS/c8-7(9,10)3-15-2-1-14-4-12-6(13-14)5(11)16/h4H,1-3H2,(H2,11,16)
InChIKeyWVAICCZCRHKOJJ-UHFFFAOYSA-N
XLogP0.49
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide (CID 62949634) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(CCOCC(F)(F)F)n1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is WVAICCZCRHKOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4OS/c8-7(9,10)3-15-2-1-14-4-12-6(13-14)5(11)16/h4H,1-3H2,(H2,11,16).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide?
1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 254.24 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).