2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H13N3O3S — CID 29065222

IUPAC2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccccc1-n1cnnc1SCC(=O)O
InChIInChI=1S/C12H13N3O3S/c1-2-18-10-6-4-3-5-9(10)15-8-13-14-12(15)19-7-11(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKeyWCIMVZXIAKMZFU-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.84
Rot. Bonds6

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

2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29065222) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29065222
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccccc1-n1cnnc1SCC(=O)O
InChIInChI=1S/C12H13N3O3S/c1-2-18-10-6-4-3-5-9(10)15-8-13-14-12(15)19-7-11(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKeyWCIMVZXIAKMZFU-UHFFFAOYSA-N
XLogP1.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120
2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
N-benzyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42303137
(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352034
1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17457666
N-(3,4-diethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2460546
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35989721
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 40623216
N-cyclohexyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4814851
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29065222) is 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOc1ccccc1-n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WCIMVZXIAKMZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-18-10-6-4-3-5-9(10)15-8-13-14-12(15)19-7-11(16)17/h3-6,8H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 279.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29065222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).