2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide

C19H20N4O2S — CID 651272

IUPAC2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC1=CC=C(C=C1)CCN2C(=NN=C2SCC(=O)N)COC3=CC=CC=C3
InChIInChI=1S/C19H20N4O2S/c20-17(24)14-26-19-22-21-18(13-25-16-9-5-2-6-10-16)23(19)12-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H2,20,24)
InChIKeyYCQHXTQHTUFESI-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.60
Rot. Bonds9

About 2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide

2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide (PubChem CID 651272) has the molecular formula C19H20N4O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
PubChem CID651272
Molecular FormulaC19H20N4O2S
Molecular Weight368.50 g/mol
Exact Mass368.13
IUPAC Name2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC1=CC=C(C=C1)CCN2C(=NN=C2SCC(=O)N)COC3=CC=CC=C3
InChIInChI=1S/C19H20N4O2S/c20-17(24)14-26-19-22-21-18(13-25-16-9-5-2-6-10-16)23(19)12-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H2,20,24)
InChIKeyYCQHXTQHTUFESI-UHFFFAOYSA-N
XLogP2.60
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity428

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
4-(4-Ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 2045841
2-[4-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 655163
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-((5-((4-ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)sulfanyl)cyclopentan-1-one
CID 24242759
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
4-[2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 648253
2-(4-Benzyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648407
4-{2-[5-(4-Ethyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethyl}-morpholine
CID 650049

Frequently Asked Questions

What is the IUPAC name of 2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide?
The IUPAC name of 2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide (CID 651272) is 2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide?
The canonical SMILES for 2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide is C1=CC=C(C=C1)CCN2C(=NN=C2SCC(=O)N)COC3=CC=CC=C3.
What is the InChIKey of 2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide?
The InChIKey is YCQHXTQHTUFESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c20-17(24)14-26-19-22-21-18(13-25-16-9-5-2-6-10-16)23(19)12-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H2,20,24).
What are the key properties of 2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide?
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide has a molecular weight of 368.50 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide is sourced from PubChem (CID 651272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).