N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

C21H24N4O2S — CID 4136576

IUPACN-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCCc1cccc(CC)c1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C21H24N4O2S/c1-3-15-9-8-10-16(4-2)20(15)25-18(23-24-21(25)28)13-22-19(26)14-27-17-11-6-5-7-12-17/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)(H,24,28)
InChIKeyBICFEQNOJDQADP-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.75
Rot. Bonds8

About N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 4136576) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
PubChem CID4136576
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCCc1cccc(CC)c1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C21H24N4O2S/c1-3-15-9-8-10-16(4-2)20(15)25-18(23-24-21(25)28)13-22-19(26)14-27-17-11-6-5-7-12-17/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)(H,24,28)
InChIKeyBICFEQNOJDQADP-UHFFFAOYSA-N
XLogP3.75
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 3661891
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
CID 99804477
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 46896159
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenoxy)acetamide
CID 7639773
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenoxyacetamide
CID 79530146
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 42756185
N-benzyl-2-(3-ethoxyphenoxy)acetamide
CID 112977703
2-(4-methoxyphenoxy)-N-(naphthalen-1-ylmethyl)acetamide
CID 95945546
2-phenoxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 55021450
N-[(2-methoxyphenyl)methyl]-2-(4-phenoxyphenoxy)acetamide
CID 7610854
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 4136576) is N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is CCc1cccc(CC)c1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S.
What is the InChIKey of N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The InChIKey is BICFEQNOJDQADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-15-9-8-10-16(4-2)20(15)25-18(23-24-21(25)28)13-22-19(26)14-27-17-11-6-5-7-12-17/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)(H,24,28).
What are the key properties of N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 396.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 4136576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).