N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide

C25H24N4O3S — CID 4752570

IUPACN-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)Cn2nc(-c3ccccc3)n(-c3cccc(C)c3)c2=S)c1
InChIInChI=1S/C25H24N4O3S/c1-17-8-7-11-19(14-17)29-24(18-9-5-4-6-10-18)27-28(25(29)33)16-23(30)26-21-15-20(31-2)12-13-22(21)32-3/h4-15H,16H2,1-3H3,(H,26,30)
InChIKeyRSASAYWONOWDOL-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.03
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide

N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (PubChem CID 4752570) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
PubChem CID4752570
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)Cn2nc(-c3ccccc3)n(-c3cccc(C)c3)c2=S)c1
InChIInChI=1S/C25H24N4O3S/c1-17-8-7-11-19(14-17)29-24(18-9-5-4-6-10-18)27-28(25(29)33)16-23(30)26-21-15-20(31-2)12-13-22(21)32-3/h4-15H,16H2,1-3H3,(H,26,30)
InChIKeyRSASAYWONOWDOL-UHFFFAOYSA-N
XLogP5.03
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 1458003
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CID 41247653
N-(2,5-dimethoxyphenyl)-2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)acetamide
CID 121116983
N-(2,5-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846957
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
N-(2,5-dimethoxyphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841617
N-(2,5-dimethoxyphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 1169429
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967484
2-[4-(2,5-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 4752568
N-(2,5-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371271
N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-methylbenzamide
CID 3503389

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (CID 4752570) is N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is COc1ccc(OC)c(NC(=O)Cn2nc(-c3ccccc3)n(-c3cccc(C)c3)c2=S)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The InChIKey is RSASAYWONOWDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-17-8-7-11-19(14-17)29-24(18-9-5-4-6-10-18)27-28(25(29)33)16-23(30)26-21-15-20(31-2)12-13-22(21)32-3/h4-15H,16H2,1-3H3,(H,26,30).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 4752570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).