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

C12H16N4O3S — CID 79241971

IUPAC2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1noc(C)c1C(C)n1c(C)nnc1SCC(=O)O
InChIInChI=1S/C12H16N4O3S/c1-6-11(8(3)19-15-6)7(2)16-9(4)13-14-12(16)20-5-10(17)18/h7H,5H2,1-4H3,(H,17,18)
InChIKeyMLTBABDTCOANCV-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.98
Rot. Bonds5

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

2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79241971) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79241971
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1noc(C)c1C(C)n1c(C)nnc1SCC(=O)O
InChIInChI=1S/C12H16N4O3S/c1-6-11(8(3)19-15-6)7(2)16-9(4)13-14-12(16)20-5-10(17)18/h7H,5H2,1-4H3,(H,17,18)
InChIKeyMLTBABDTCOANCV-UHFFFAOYSA-N
XLogP1.98
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79241971) is 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1noc(C)c1C(C)n1c(C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MLTBABDTCOANCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-6-11(8(3)19-15-6)7(2)16-9(4)13-14-12(16)20-5-10(17)18/h7H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79241971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).