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

C14H18N4O3S — CID 648951

IUPAC2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(COc2ccccc2)nnc1SCC(N)=O
InChIInChI=1S/C14H18N4O3S/c1-20-8-7-18-13(9-21-11-5-3-2-4-6-11)16-17-14(18)22-10-12(15)19/h2-6H,7-10H2,1H3,(H2,15,19)
InChIKeyIHIWVBCCHDLFIR-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.08
Rot. Bonds9

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

2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 648951) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID648951
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(COc2ccccc2)nnc1SCC(N)=O
InChIInChI=1S/C14H18N4O3S/c1-20-8-7-18-13(9-21-11-5-3-2-4-6-11)16-17-14(18)22-10-12(15)19/h2-6H,7-10H2,1H3,(H2,15,19)
InChIKeyIHIWVBCCHDLFIR-UHFFFAOYSA-N
XLogP1.08
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
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
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
4-Methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 648037
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
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 652439
(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
Ethyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-ylthio}acetyla mino)acetate
CID 664891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 648951) is 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(COc2ccccc2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IHIWVBCCHDLFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-20-8-7-18-13(9-21-11-5-3-2-4-6-11)16-17-14(18)22-10-12(15)19/h2-6H,7-10H2,1H3,(H2,15,19).
What are the key properties of 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 322.39 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 648951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).