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

C11H13N5O2S — CID 1088555

IUPAC2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(COc2ccccc2)n1N
InChIInChI=1S/C11H13N5O2S/c12-9(17)7-19-11-15-14-10(16(11)13)6-18-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,17)
InChIKeyJIWNVWQIAOFDQY-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.15
Rot. Bonds6

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

2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1088555) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1088555
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(COc2ccccc2)n1N
InChIInChI=1S/C11H13N5O2S/c12-9(17)7-19-11-15-14-10(16(11)13)6-18-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,17)
InChIKeyJIWNVWQIAOFDQY-UHFFFAOYSA-N
XLogP0.15
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
(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-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
N-cyclopropyl-2-{[4-methyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6468675
N-cyclopropyl-2-{[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6469345
2-({4-amino-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1-cyanocyclohexyl)acetamide
CID 16281524
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 24686326

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1088555) is 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(COc2ccccc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JIWNVWQIAOFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c12-9(17)7-19-11-15-14-10(16(11)13)6-18-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,17).
What are the key properties of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 279.32 g/mol, XLogP of 0.15, 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]acetamide is sourced from PubChem (CID 1088555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).