N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C15H21F3N6S — CID 162576470

About N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 162576470) has the molecular formula C15H21F3N6S and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
• PubChem CID: 162576470
• Molecular Formula: C15H21F3N6S
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.15
• IUPAC Name: N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
• SMILES: Cn1c(N)nnc1SCCCNCCNc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C15H21F3N6S/c1-24-13(19)22-23-14(24)25-9-3-6-20-7-8-21-12-5-2-4-11(10-12)15(16,17)18/h2,4-5,10,20-21H,3,6-9H2,1H3,(H2,19,22)
• InChIKey: LVEJGDTUPLTJIM-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 80.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?

The IUPAC name of N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 162576470) is N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

What is the SMILES notation for N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?

The canonical SMILES for N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is Cn1c(N)nnc1SCCCNCCNc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?

The InChIKey is LVEJGDTUPLTJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6S/c1-24-13(19)22-23-14(24)25-9-3-6-20-7-8-21-12-5-2-4-11(10-12)15(16,17)18/h2,4-5,10,20-21H,3,6-9H2,1H3,(H2,19,22).

What are the key properties of N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?

N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 374.44 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 162576470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).