2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C5H4F3N4O2S- — CID 7018553

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESNn1c(SCC(=O)[O-])nnc1C(F)(F)F
InChIInChI=1S/C5H5F3N4O2S/c6-5(7,8)3-10-11-4(12(3)9)15-1-2(13)14/h1,9H2,(H,13,14)/p-1
InChIKeyAMHVQHFHYBKZKH-UHFFFAOYSA-M
MW241.17 g/mol
LogP-1.15
Rot. Bonds3

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7018553) has the molecular formula C5H4F3N4O2S- and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7018553
Molecular FormulaC5H4F3N4O2S-
Molecular Weight241.17 g/mol
Exact Mass241.00
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESNn1c(SCC(=O)[O-])nnc1C(F)(F)F
InChIInChI=1S/C5H5F3N4O2S/c6-5(7,8)3-10-11-4(12(3)9)15-1-2(13)14/h1,9H2,(H,13,14)/p-1
InChIKeyAMHVQHFHYBKZKH-UHFFFAOYSA-M
XLogP-1.15
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7018553) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Nn1c(SCC(=O)[O-])nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AMHVQHFHYBKZKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5F3N4O2S/c6-5(7,8)3-10-11-4(12(3)9)15-1-2(13)14/h1,9H2,(H,13,14)/p-1.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 241.17 g/mol, XLogP of -1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7018553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).