4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide

C21H24N4O2S — CID 5056811

IUPAC4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C21H24N4O2S/c1-21(2,3)15-7-5-14(6-8-15)19(26)22-13-18-23-24-20(28)25(18)16-9-11-17(27-4)12-10-16/h5-12H,13H2,1-4H3,(H,22,26)(H,24,28)
InChIKeyIWFXXNVHSYBBNJ-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.17
Rot. Bonds5

About 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide

4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 5056811) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID5056811
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C21H24N4O2S/c1-21(2,3)15-7-5-14(6-8-15)19(26)22-13-18-23-24-20(28)25(18)16-9-11-17(27-4)12-10-16/h5-12H,13H2,1-4H3,(H,22,26)(H,24,28)
InChIKeyIWFXXNVHSYBBNJ-UHFFFAOYSA-N
XLogP4.17
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 5056811) is 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is IWFXXNVHSYBBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-21(2,3)15-7-5-14(6-8-15)19(26)22-13-18-23-24-20(28)25(18)16-9-11-17(27-4)12-10-16/h5-12H,13H2,1-4H3,(H,22,26)(H,24,28).
What are the key properties of 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 396.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 5056811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).