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

C12H19N3O3S — CID 113300867

IUPAC2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1OC(C)C(c2nnc(SCC(=O)O)n2C)C1C
InChIInChI=1S/C12H19N3O3S/c1-6-7(2)18-8(3)10(6)11-13-14-12(15(11)4)19-5-9(16)17/h6-8,10H,5H2,1-4H3,(H,16,17)
InChIKeyBXZQSMPBRATUAK-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.52
Rot. Bonds4

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

2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300867) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300867
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1OC(C)C(c2nnc(SCC(=O)O)n2C)C1C
InChIInChI=1S/C12H19N3O3S/c1-6-7(2)18-8(3)10(6)11-13-14-12(15(11)4)19-5-9(16)17/h6-8,10H,5H2,1-4H3,(H,16,17)
InChIKeyBXZQSMPBRATUAK-UHFFFAOYSA-N
XLogP1.52
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392013
2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645849
2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43645927
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392957
2-[[5-(2-methyloxolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300657
2-[[4-methyl-5-(1-oxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54977069
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63165034
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114033981
2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392944
2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392933

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300867) is 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1OC(C)C(c2nnc(SCC(=O)O)n2C)C1C.
What is the InChIKey of 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BXZQSMPBRATUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-6-7(2)18-8(3)10(6)11-13-14-12(15(11)4)19-5-9(16)17/h6-8,10H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).