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

C8H11F3N4OS — CID 55154490

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CCCOCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4OS/c9-8(10,11)4-16-3-1-2-15-5-13-7(14-15)6(12)17/h5H,1-4H2,(H2,12,17)
InChIKeyASUOXWLQIDFGMF-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.88
Rot. Bonds6

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

1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 55154490) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide
PubChem CID55154490
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CCCOCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4OS/c9-8(10,11)4-16-3-1-2-15-5-13-7(14-15)6(12)17/h5H,1-4H2,(H2,12,17)
InChIKeyASUOXWLQIDFGMF-UHFFFAOYSA-N
XLogP0.88
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.88
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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Related Compounds

1-[3-(2,2,2-Trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile
CID 61341904
1-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carbothioamide
CID 62949613
1-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-triazole-3-carbothioamide
CID 62949634
[1-[3-(2,2,2-Trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methanamine
CID 62949788
1-(2,2-Difluoroethyl)-1,2,4-triazole-3-carbothioamide
CID 62951450
1-(3,3,3-Trifluoropropyl)-1,2,4-triazole-3-carbothioamide
CID 64566164
[2-[3-(2,2,2-Trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methanamine
CID 65648230
N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 65648678
N-methyl-1-[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methanamine
CID 65648880
N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65650167
1-[2-(Trifluoromethoxy)ethyl]-1,2,4-triazole-3-carbothioamide
CID 65805275
1-(3-Fluoropropyl)-1,2,4-triazole-3-carbothioamide
CID 81113436

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide (CID 55154490) is 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(CCCOCC(F)(F)F)n1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is ASUOXWLQIDFGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c9-8(10,11)4-16-3-1-2-15-5-13-7(14-15)6(12)17/h5H,1-4H2,(H2,12,17).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide?
1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 268.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 55154490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).