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

C11H12N4O3S — CID 854611

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C11H12N4O3S/c1-18-8-4-2-7(3-5-8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
InChIKeyVGSUDIOIUWNJCU-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.84
Rot. Bonds5

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

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 854611) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID854611
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C11H12N4O3S/c1-18-8-4-2-7(3-5-8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
InChIKeyVGSUDIOIUWNJCU-UHFFFAOYSA-N
XLogP0.84
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 854611) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(-c2nnc(SCC(=O)O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VGSUDIOIUWNJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-18-8-4-2-7(3-5-8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 854611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).