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

C10H14F3N3O4S — CID 103208808

IUPAC2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(COCC(F)(F)F)nnc1SCC(=O)O
InChIInChI=1S/C10H14F3N3O4S/c1-19-3-2-16-7(4-20-6-10(11,12)13)14-15-9(16)21-5-8(17)18/h2-6H2,1H3,(H,17,18)
InChIKeyHTKDVMWZBTVIPV-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.18
Rot. Bonds9

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

2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 103208808) has the molecular formula C10H14F3N3O4S and a molecular weight of 329.30 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID103208808
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Name2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(COCC(F)(F)F)nnc1SCC(=O)O
InChIInChI=1S/C10H14F3N3O4S/c1-19-3-2-16-7(4-20-6-10(11,12)13)14-15-9(16)21-5-8(17)18/h2-6H2,1H3,(H,17,18)
InChIKeyHTKDVMWZBTVIPV-UHFFFAOYSA-N
XLogP1.18
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 103208808) is 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COCCn1c(COCC(F)(F)F)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HTKDVMWZBTVIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c1-19-3-2-16-7(4-20-6-10(11,12)13)14-15-9(16)21-5-8(17)18/h2-6H2,1H3,(H,17,18).
What are the key properties of 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 329.30 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103208808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).