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

C18H18N4O2S — CID 3661891

IUPACN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCc1cccc(-n2c(CNC(=O)COc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C18H18N4O2S/c1-13-6-5-7-14(10-13)22-16(20-21-18(22)25)11-19-17(23)12-24-15-8-3-2-4-9-15/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25)
InChIKeySSYKFSJGDZPTDN-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.93
Rot. Bonds6

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

N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 3661891) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
PubChem CID3661891
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCc1cccc(-n2c(CNC(=O)COc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C18H18N4O2S/c1-13-6-5-7-14(10-13)22-16(20-21-18(22)25)11-19-17(23)12-24-15-8-3-2-4-9-15/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25)
InChIKeySSYKFSJGDZPTDN-UHFFFAOYSA-N
XLogP2.93
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.93
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-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 4136576
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
2-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 4289931
tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate
CID 1448423
N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 40827006
3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 4155702
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
CID 99804477
2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide
CID 5055531
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 46896159
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4599285
4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372040

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 3661891) is N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is Cc1cccc(-n2c(CNC(=O)COc3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The InChIKey is SSYKFSJGDZPTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-6-5-7-14(10-13)22-16(20-21-18(22)25)11-19-17(23)12-24-15-8-3-2-4-9-15/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25).
What are the key properties of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 354.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 3661891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).