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

C12H11N3O4S — CID 71555006

IUPAC2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(=O)c1ccccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C12H11N3O4S/c1-19-11(18)8-5-3-2-4-7(8)10-13-12(15-14-10)20-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyWHENEZNFWFIQDC-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.43
Rot. Bonds5

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

2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71555006) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71555006
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(=O)c1ccccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C12H11N3O4S/c1-19-11(18)8-5-3-2-4-7(8)10-13-12(15-14-10)20-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyWHENEZNFWFIQDC-UHFFFAOYSA-N
XLogP1.43
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71555006) is 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COC(=O)c1ccccc1-c1nc(SCC(=O)O)n[nH]1.
What is the InChIKey of 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WHENEZNFWFIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-19-11(18)8-5-3-2-4-7(8)10-13-12(15-14-10)20-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71555006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).