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

C12H16N4O3S — CID 106374593

IUPAC2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cnc(Cn2c(CC)nnc2SCC(=O)O)o1
InChIInChI=1S/C12H16N4O3S/c1-3-8-5-13-10(19-8)6-16-9(4-2)14-15-12(16)20-7-11(17)18/h5H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyJNEDBXKCYWJLOF-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.62
Rot. Bonds7

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

2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106374593) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106374593
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cnc(Cn2c(CC)nnc2SCC(=O)O)o1
InChIInChI=1S/C12H16N4O3S/c1-3-8-5-13-10(19-8)6-16-9(4-2)14-15-12(16)20-7-11(17)18/h5H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyJNEDBXKCYWJLOF-UHFFFAOYSA-N
XLogP1.62
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)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

Related Compounds

2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106376072
2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106374584
2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114128149
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762955
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80689371
2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762961
3-(5-ethyl-1,3-oxazol-2-yl)propanoic acid
CID 84653363
2-[[5-ethyl-4-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60914108

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106374593) is 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1cnc(Cn2c(CC)nnc2SCC(=O)O)o1.
What is the InChIKey of 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JNEDBXKCYWJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-3-8-5-13-10(19-8)6-16-9(4-2)14-15-12(16)20-7-11(17)18/h5H,3-4,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106374593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).