3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C15H18N6OS — CID 82554832

About 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554832) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
• PubChem CID: 82554832
• Molecular Formula: C15H18N6OS
• Molecular Weight: 330.42 g/mol
• Exact Mass: 330.13
• IUPAC Name: 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
• SMILES: Cc1ccc(Cc2nnc3sc(CCCN)nn3c2=O)c(N)c1
• InChI: InChI=1S/C15H18N6OS/c1-9-4-5-10(11(17)7-9)8-12-14(22)21-15(19-18-12)23-13(20-21)3-2-6-16/h4-5,7H,2-3,6,8,16-17H2,1H3
• InChIKey: YZVCBFJTHSAKHH-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.42
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?

The IUPAC name of 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554832) is 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

What is the SMILES notation for 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?

The canonical SMILES for 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(Cc2nnc3sc(CCCN)nn3c2=O)c(N)c1.

What is the InChIKey of 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?

The InChIKey is YZVCBFJTHSAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-9-4-5-10(11(17)7-9)8-12-14(22)21-15(19-18-12)23-13(20-21)3-2-6-16/h4-5,7H,2-3,6,8,16-17H2,1H3.

What are the key properties of 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?

3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 330.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-methylphenyl)methyl]-7-(3-aminopropyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).