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

C22H26N4OS — CID 2046561

IUPACN-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCCc1cccc(CC)c1-n1c(CNC(=O)c2ccc(C)c(C)c2)n[nH]c1=S
InChIInChI=1S/C22H26N4OS/c1-5-16-8-7-9-17(6-2)20(16)26-19(24-25-22(26)28)13-23-21(27)18-11-10-14(3)15(4)12-18/h7-12H,5-6,13H2,1-4H3,(H,23,27)(H,25,28)
InChIKeyCHDKOZBHERPAHO-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.60
Rot. Bonds6

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

N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 2046561) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
PubChem CID2046561
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCCc1cccc(CC)c1-n1c(CNC(=O)c2ccc(C)c(C)c2)n[nH]c1=S
InChIInChI=1S/C22H26N4OS/c1-5-16-8-7-9-17(6-2)20(16)26-19(24-25-22(26)28)13-23-21(27)18-11-10-14(3)15(4)12-18/h7-12H,5-6,13H2,1-4H3,(H,23,27)(H,25,28)
InChIKeyCHDKOZBHERPAHO-UHFFFAOYSA-N
XLogP4.60
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (CID 2046561) is N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is CCc1cccc(CC)c1-n1c(CNC(=O)c2ccc(C)c(C)c2)n[nH]c1=S.
What is the InChIKey of N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is CHDKOZBHERPAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-5-16-8-7-9-17(6-2)20(16)26-19(24-25-22(26)28)13-23-21(27)18-11-10-14(3)15(4)12-18/h7-12H,5-6,13H2,1-4H3,(H,23,27)(H,25,28).
What are the key properties of N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 394.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-3,4-dimethylbenzamide is sourced from PubChem (CID 2046561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).