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

C12H14N4O3S — CID 977259

IUPAC2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C12H14N4O3S/c1-8-2-4-9(5-3-8)19-6-10-14-15-12(16(10)13)20-7-11(17)18/h2-5H,6-7,13H2,1H3,(H,17,18)
InChIKeyDWWJNZHWAJPIPQ-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.06
Rot. Bonds6

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

2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 977259) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID977259
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C12H14N4O3S/c1-8-2-4-9(5-3-8)19-6-10-14-15-12(16(10)13)20-7-11(17)18/h2-5H,6-7,13H2,1H3,(H,17,18)
InChIKeyDWWJNZHWAJPIPQ-UHFFFAOYSA-N
XLogP1.06
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-3-[(4-propoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 1946665
3-Butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2901492
3-(4-Methoxy-benzylsulfanyl)-5-methyl-[1,2,4]triazol-4-ylamine
CID 646207
4-[2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 648253
[4-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649503
4-{2-[5-(4-Ethyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethyl}-morpholine
CID 650049
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
(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
(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 656164
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazol-4-amine
CID 660077
3-[(4-methylphenoxy)methyl]-5-(methylsulfanyl)-4H-1,2,4-triazol-4-ylamine
CID 849495

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 977259) is 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DWWJNZHWAJPIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8-2-4-9(5-3-8)19-6-10-14-15-12(16(10)13)20-7-11(17)18/h2-5H,6-7,13H2,1H3,(H,17,18).
What are the key properties of 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 1.06, 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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 977259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).