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

C9H12F3N3O2S — CID 63227185

IUPAC2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2S/c1-2-6-13-14-8(18-5-7(16)17)15(6)4-3-9(10,11)12/h2-5H2,1H3,(H,16,17)
InChIKeyZMXXVTPVHYDXGP-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.97
Rot. Bonds6

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

2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63227185) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63227185
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.27 g/mol
Exact Mass283.06
IUPAC Name2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2S/c1-2-6-13-14-8(18-5-7(16)17)15(6)4-3-9(10,11)12/h2-5H2,1H3,(H,16,17)
InChIKeyZMXXVTPVHYDXGP-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63227185) is 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CCC(F)(F)F.
What is the InChIKey of 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZMXXVTPVHYDXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-2-6-13-14-8(18-5-7(16)17)15(6)4-3-9(10,11)12/h2-5H2,1H3,(H,16,17).
What are the key properties of 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 283.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63227185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).