N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

C21H18N4O2S — CID 4129206

IUPACN-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)c3cccc4ccccc34)n[nH]c2=S)cc1
InChIInChI=1S/C21H18N4O2S/c1-27-16-11-9-15(10-12-16)25-19(23-24-21(25)28)13-22-20(26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,13H2,1H3,(H,22,26)(H,24,28)
InChIKeyMNLXSDABHZIJSY-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.02
Rot. Bonds5

About N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (PubChem CID 4129206) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
PubChem CID4129206
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)c3cccc4ccccc34)n[nH]c2=S)cc1
InChIInChI=1S/C21H18N4O2S/c1-27-16-11-9-15(10-12-16)25-19(23-24-21(25)28)13-22-20(26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,13H2,1H3,(H,22,26)(H,24,28)
InChIKeyMNLXSDABHZIJSY-UHFFFAOYSA-N
XLogP4.02
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.02
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

3-methoxy-N-{[4-(3-methylphenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}benzamide
CID 3240676
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4062999
2-(4-methoxyphenyl)-N-((4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)acetamide
CID 4155128
2-(4-methoxyphenyl)-N-((5-thioxo-4-(m-tolyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)acetamide
CID 4523748
N-(4-methoxyphenyl)-4-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)-1,4-diazepane-1-carboxamide
CID 44408056
4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2936905
3,5-dimethoxy-N-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 3243621
N-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)methyl)-2-naphthamide
CID 16799191
2-fluoro-N-((4-(2-methoxyphenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4179956
3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 71574682
2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 1094078
N-((4-(2-methoxyphenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4189442

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (CID 4129206) is N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is COc1ccc(-n2c(CNC(=O)c3cccc4ccccc34)n[nH]c2=S)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is MNLXSDABHZIJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-27-16-11-9-15(10-12-16)25-19(23-24-21(25)28)13-22-20(26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,13H2,1H3,(H,22,26)(H,24,28).
What are the key properties of N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4129206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).