5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride

C24H28ClF3N6S — CID 145071925

About 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride

5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride (PubChem CID 145071925) has the molecular formula C24H28ClF3N6S and a molecular weight of 525.04 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride.

Molecular Properties

• Compound Name: 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride
• PubChem CID: 145071925
• Molecular Formula: C24H28ClF3N6S
• Molecular Weight: 525.04 g/mol
• Exact Mass: 524.17
• IUPAC Name: 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride
• SMILES: Cc1nccnc1-c1nnc(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)cc3)C2)n1C.Cl
• InChI: InChI=1S/C24H27F3N6S.ClH/c1-16-20(29-10-9-28-16)21-30-31-22(32(21)2)34-13-3-11-33-12-8-23(15-33)14-19(23)17-4-6-18(7-5-17)24(25,26)27;/h4-7,9-10,19H,3,8,11-15H2,1-2H3;1H
• InChIKey: NFDGXICAUMMLLE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 59.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
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 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride?

The IUPAC name of 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride (CID 145071925) is 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride.

What is the SMILES notation for 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride?

The canonical SMILES for 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride is Cc1nccnc1-c1nnc(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)cc3)C2)n1C.Cl.

What is the InChIKey of 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride?

The InChIKey is NFDGXICAUMMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6S.ClH/c1-16-20(29-10-9-28-16)21-30-31-22(32(21)2)34-13-3-11-33-12-8-23(15-33)14-19(23)17-4-6-18(7-5-17)24(25,26)27;/h4-7,9-10,19H,3,8,11-15H2,1-2H3;1H.

What are the key properties of 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride?

5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride has a molecular weight of 525.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride is sourced from PubChem (CID 145071925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).