2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H14F3N3O2S — CID 106217009

IUPAC2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-6(2)8-15-16-9(20-5-7(18)19)17(8)10(3-4-10)11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyHPJVCSXAXDIOCV-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.63
Rot. Bonds5

About 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106217009) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106217009
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-6(2)8-15-16-9(20-5-7(18)19)17(8)10(3-4-10)11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyHPJVCSXAXDIOCV-UHFFFAOYSA-N
XLogP2.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106217007
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[4-(2-cyclopentylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60920061
2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43568490
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
2-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251
2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62847746
2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107414219
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296107

Frequently Asked Questions

What is the IUPAC name of 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106217009) is 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1C1(C(F)(F)F)CC1.
What is the InChIKey of 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HPJVCSXAXDIOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-6(2)8-15-16-9(20-5-7(18)19)17(8)10(3-4-10)11(12,13)14/h6H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106217009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).