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

C11H19N3O3S — CID 104762961

IUPAC2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CC(C)(C)OC
InChIInChI=1S/C11H19N3O3S/c1-5-8-12-13-10(18-6-9(15)16)14(8)7-11(2,3)17-4/h5-7H2,1-4H3,(H,15,16)
InChIKeyIWWSMUNCXJFMIK-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.44
Rot. Bonds7

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

2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104762961) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104762961
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CC(C)(C)OC
InChIInChI=1S/C11H19N3O3S/c1-5-8-12-13-10(18-6-9(15)16)14(8)7-11(2,3)17-4/h5-7H2,1-4H3,(H,15,16)
InChIKeyIWWSMUNCXJFMIK-UHFFFAOYSA-N
XLogP1.44
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113450472
2-[[4-(4-ethoxy-4-oxobutyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64580107
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-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300786
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[5-ethyl-4-(2-ethylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816840
2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017829
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104762961) is 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CC(C)(C)OC.
What is the InChIKey of 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IWWSMUNCXJFMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-5-8-12-13-10(18-6-9(15)16)14(8)7-11(2,3)17-4/h5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 273.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104762961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).