2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C12H12N3O3S- — CID 6946489

IUPAC2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOc1ccccc1-c1nc(SCC(=O)[O-])n[nH]1
InChIInChI=1S/C12H13N3O3S/c1-2-18-9-6-4-3-5-8(9)11-13-12(15-14-11)19-7-10(16)17/h3-6H,2,7H2,1H3,(H,16,17)(H,13,14,15)/p-1
InChIKeyBAIKCMQSTHHYBA-UHFFFAOYSA-M
MW278.31 g/mol
LogP0.71
Rot. Bonds6

About 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6946489) has the molecular formula C12H12N3O3S- and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6946489
Molecular FormulaC12H12N3O3S-
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOc1ccccc1-c1nc(SCC(=O)[O-])n[nH]1
InChIInChI=1S/C12H13N3O3S/c1-2-18-9-6-4-3-5-8(9)11-13-12(15-14-11)19-7-10(16)17/h3-6H,2,7H2,1H3,(H,16,17)(H,13,14,15)/p-1
InChIKeyBAIKCMQSTHHYBA-UHFFFAOYSA-M
XLogP0.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6946489) is 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOc1ccccc1-c1nc(SCC(=O)[O-])n[nH]1.
What is the InChIKey of 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is BAIKCMQSTHHYBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O3S/c1-2-18-9-6-4-3-5-8(9)11-13-12(15-14-11)19-7-10(16)17/h3-6H,2,7H2,1H3,(H,16,17)(H,13,14,15)/p-1.
What are the key properties of 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 278.31 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6946489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).