3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide

C20H25N5OS — CID 21209137

IUPAC3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide
SMILESCCC(=O)Nc1ccc(C)cc1C.Cn1c(-c2ccc(N)cc2)n[nH]c1=S
InChIInChI=1S/C11H15NO.C9H10N4S/c1-4-11(13)12-10-6-5-8(2)7-9(10)3;1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h5-7H,4H2,1-3H3,(H,12,13);2-5H,10H2,1H3,(H,12,14)
InChIKeyVDOKFJRMEDFROZ-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.38
Rot. Bonds3

About 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide

3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide (PubChem CID 21209137) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide
PubChem CID21209137
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide
SMILESCCC(=O)Nc1ccc(C)cc1C.Cn1c(-c2ccc(N)cc2)n[nH]c1=S
InChIInChI=1S/C11H15NO.C9H10N4S/c1-4-11(13)12-10-6-5-8(2)7-9(10)3;1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h5-7H,4H2,1-3H3,(H,12,13);2-5H,10H2,1H3,(H,12,14)
InChIKeyVDOKFJRMEDFROZ-UHFFFAOYSA-N
XLogP4.38
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide (CID 21209137) is 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide is CCC(=O)Nc1ccc(C)cc1C.Cn1c(-c2ccc(N)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide?
The InChIKey is VDOKFJRMEDFROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C9H10N4S/c1-4-11(13)12-10-6-5-8(2)7-9(10)3;1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h5-7H,4H2,1-3H3,(H,12,13);2-5H,10H2,1H3,(H,12,14).
What are the key properties of 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide?
3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide has a molecular weight of 383.52 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 21209137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).