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

C12H15N5O2S — CID 1088514

IUPAC2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1
InChIInChI=1S/C12H15N5O2S/c1-8-2-4-9(5-3-8)19-6-11-15-16-12(17(11)14)20-7-10(13)18/h2-5H,6-7,14H2,1H3,(H2,13,18)
InChIKeySVEUZWHQVLXKJI-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.46
Rot. Bonds6

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

2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1088514) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1088514
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1
InChIInChI=1S/C12H15N5O2S/c1-8-2-4-9(5-3-8)19-6-11-15-16-12(17(11)14)20-7-10(13)18/h2-5H,6-7,14H2,1H3,(H2,13,18)
InChIKeySVEUZWHQVLXKJI-UHFFFAOYSA-N
XLogP0.46
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.46
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
2-[4-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 655163
5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 741332
3-(4-Methoxy-benzylsulfanyl)-5-methyl-[1,2,4]triazol-4-ylamine
CID 646207
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651272
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
[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
2-{[5-(4-ethoxybenzyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 972878

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1088514) is 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SVEUZWHQVLXKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8-2-4-9(5-3-8)19-6-11-15-16-12(17(11)14)20-7-10(13)18/h2-5H,6-7,14H2,1H3,(H2,13,18).
What are the key properties of 2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 293.35 g/mol, XLogP of 0.46, 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]acetamide is sourced from PubChem (CID 1088514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).