2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H13F3N4O2S — CID 55008933

IUPAC2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC(F)(F)F)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C9H13F3N4O2S/c1-3-16(5-9(10,11)12)7-13-14-8(15(7)2)19-4-6(17)18/h3-5H2,1-2H3,(H,17,18)
InChIKeyMGLGZHIVDQAFHA-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.38
Rot. Bonds6

About 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55008933) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55008933
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC(F)(F)F)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C9H13F3N4O2S/c1-3-16(5-9(10,11)12)7-13-14-8(15(7)2)19-4-6(17)18/h3-5H2,1-2H3,(H,17,18)
InChIKeyMGLGZHIVDQAFHA-UHFFFAOYSA-N
XLogP1.38
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55008933) is 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCN(CC(F)(F)F)c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MGLGZHIVDQAFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-3-16(5-9(10,11)12)7-13-14-8(15(7)2)19-4-6(17)18/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.29 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55008933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).