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

C12H14N4O4S — CID 655265

IUPAC2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C12H14N4O4S/c1-19-8-2-4-9(5-3-8)20-6-10-14-15-12(16(10)13)21-7-11(17)18/h2-5H,6-7,13H2,1H3,(H,17,18)
InChIKeyRMGZOBXFXLPUTN-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.76
Rot. Bonds7

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

2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 655265) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID655265
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C12H14N4O4S/c1-19-8-2-4-9(5-3-8)20-6-10-14-15-12(16(10)13)21-7-11(17)18/h2-5H,6-7,13H2,1H3,(H,17,18)
InChIKeyRMGZOBXFXLPUTN-UHFFFAOYSA-N
XLogP0.76
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 654351
(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 656164
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
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
2-[4-(2-Methoxy-ethyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648951
(4-Amino-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 977259
2-[[4-(2-Methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106125
4-Methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 864171
2-{[4-amino-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio}-N,N-diethylacetamide
CID 976601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 655265) is 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RMGZOBXFXLPUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-19-8-2-4-9(5-3-8)20-6-10-14-15-12(16(10)13)21-7-11(17)18/h2-5H,6-7,13H2,1H3,(H,17,18).
What are the key properties of 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 310.34 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 655265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).