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

C19H20N4O2S — CID 645439

IUPACN-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-23-17(13-25-16-10-6-3-7-11-16)21-22-19(23)26-14-18(24)20-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,20,24)
InChIKeyRJAAUVSFBKXLIN-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.80
Rot. Bonds8

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

N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645439) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645439
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-23-17(13-25-16-10-6-3-7-11-16)21-22-19(23)26-14-18(24)20-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,20,24)
InChIKeyRJAAUVSFBKXLIN-UHFFFAOYSA-N
XLogP2.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645439) is N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RJAAUVSFBKXLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-23-17(13-25-16-10-6-3-7-11-16)21-22-19(23)26-14-18(24)20-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,20,24).
What are the key properties of N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 368.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).