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

C12H13N3O3S — CID 818063

IUPAC2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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)
InChIKeyBAIKCMQSTHHYBA-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.05
Rot. Bonds6

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

2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 818063) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID818063
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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)
InChIKeyBAIKCMQSTHHYBA-UHFFFAOYSA-N
XLogP2.05
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]acetic acid?
The IUPAC name of 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 818063) is 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid 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]acetic acid?
The InChIKey is BAIKCMQSTHHYBA-UHFFFAOYSA-N. 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).
What are the key properties of 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 279.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 818063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).