N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide

C22H22N6O3S — CID 24554218

IUPACN'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C22H22N6O3S/c1-27-13-17(16-5-3-4-6-18(16)27)21(30)25-23-19(29)11-12-28-20(24-26-22(28)32)14-7-9-15(31-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,29)(H,25,30)(H,26,32)
InChIKeyZMTYZUBIIIJLFF-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.96
Rot. Bonds6

About N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide

N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide (PubChem CID 24554218) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide
PubChem CID24554218
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC NameN'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C22H22N6O3S/c1-27-13-17(16-5-3-4-6-18(16)27)21(30)25-23-19(29)11-12-28-20(24-26-22(28)32)14-7-9-15(31-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,29)(H,25,30)(H,26,32)
InChIKeyZMTYZUBIIIJLFF-UHFFFAOYSA-N
XLogP2.96
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide?
The IUPAC name of N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide (CID 24554218) is N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide.
What is the SMILES notation for N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide?
The canonical SMILES for N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cn(C)c3ccccc23)cc1.
What is the InChIKey of N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide?
The InChIKey is ZMTYZUBIIIJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-27-13-17(16-5-3-4-6-18(16)27)21(30)25-23-19(29)11-12-28-20(24-26-22(28)32)14-7-9-15(31-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,29)(H,25,30)(H,26,32).
What are the key properties of N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide?
N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide has a molecular weight of 450.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide is sourced from PubChem (CID 24554218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).