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

C12H11N3O5S — CID 71554787

IUPAC2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C12H11N3O5S/c16-9(17)5-20-8-4-2-1-3-7(8)11-13-12(15-14-11)21-6-10(18)19/h1-4H,5-6H2,(H,16,17)(H,18,19)(H,13,14,15)
InChIKeyMPJSPMYZCGZFPS-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.11
Rot. Bonds7

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

2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid (PubChem CID 71554787) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid
PubChem CID71554787
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C12H11N3O5S/c16-9(17)5-20-8-4-2-1-3-7(8)11-13-12(15-14-11)21-6-10(18)19/h1-4H,5-6H2,(H,16,17)(H,18,19)(H,13,14,15)
InChIKeyMPJSPMYZCGZFPS-UHFFFAOYSA-N
XLogP1.11
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid (CID 71554787) is 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1-c1nc(SCC(=O)O)n[nH]1.
What is the InChIKey of 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid?
The InChIKey is MPJSPMYZCGZFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c16-9(17)5-20-8-4-2-1-3-7(8)11-13-12(15-14-11)21-6-10(18)19/h1-4H,5-6H2,(H,16,17)(H,18,19)(H,13,14,15).
What are the key properties of 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid?
2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid has a molecular weight of 309.30 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 71554787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).