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

C13H21N3O3S — CID 115393213

IUPAC2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1C1OCCC1C
InChIInChI=1S/C13H21N3O3S/c1-8(2)6-16-12(11-9(3)4-5-19-11)14-15-13(16)20-7-10(17)18/h8-9,11H,4-7H2,1-3H3,(H,17,18)
InChIKeyWOOAWNYILLHIID-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.21
Rot. Bonds6

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

2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115393213) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115393213
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1C1OCCC1C
InChIInChI=1S/C13H21N3O3S/c1-8(2)6-16-12(11-9(3)4-5-19-11)14-15-13(16)20-7-10(17)18/h8-9,11H,4-7H2,1-3H3,(H,17,18)
InChIKeyWOOAWNYILLHIID-UHFFFAOYSA-N
XLogP2.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393243
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300898
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
2-[[5-(2-methyloxolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300657
2-[[5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393115
2-[[5-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393161
2-[[5-tert-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300901
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[[5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827822
2-[[5-(oxan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391936
2-[[5-(4-hydroxybutyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393140

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115393213) is 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Cn1c(SCC(=O)O)nnc1C1OCCC1C.
What is the InChIKey of 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WOOAWNYILLHIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-8(2)6-16-12(11-9(3)4-5-19-11)14-15-13(16)20-7-10(17)18/h8-9,11H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 299.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115393213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).