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

C11H12N4O3S — CID 656164

IUPAC2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(COc2ccccc2)nnc1SCC(=O)O
InChIInChI=1S/C11H12N4O3S/c12-15-9(6-18-8-4-2-1-3-5-8)13-14-11(15)19-7-10(16)17/h1-5H,6-7,12H2,(H,16,17)
InChIKeyOXYOZBUCHLHGGJ-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.75
Rot. Bonds6

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

2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 656164) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID656164
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(COc2ccccc2)nnc1SCC(=O)O
InChIInChI=1S/C11H12N4O3S/c12-15-9(6-18-8-4-2-1-3-5-8)13-14-11(15)19-7-10(16)17/h1-5H,6-7,12H2,(H,16,17)
InChIKeyOXYOZBUCHLHGGJ-UHFFFAOYSA-N
XLogP0.75
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 654351
[4-Amino-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 655265
3-[(4-methylphenoxy)methyl]-5-(methylsulfanyl)-4H-1,2,4-triazol-4-ylamine
CID 849495
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
({4-allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 2239735
3-[(difluoromethyl)sulfanyl]-5-(phenoxymethyl)-4H-1,2,4-triazol-4-amine
CID 972539
2-({4-amino-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 1088514
(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 653660
2-[4-Amino-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 962884
2-(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1088555
2-{4-amino-5-[(4-methoxyphenoxy)methyl](1,2,4-triazol-3-ylthio)}-N,N-diethylac etamide
CID 1089004

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 656164) is 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nn1c(COc2ccccc2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OXYOZBUCHLHGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c12-15-9(6-18-8-4-2-1-3-5-8)13-14-11(15)19-7-10(16)17/h1-5H,6-7,12H2,(H,16,17).
What are the key properties of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 656164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).