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

C23H26ClF3N6S — CID 121304595

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

(2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride (PubChem CID 121304595) has the molecular formula C23H26ClF3N6S and a molecular weight of 511.02 g/mol. Its IUPAC name is (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride.

Molecular Properties

• Compound Name: (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride
• PubChem CID: 121304595
• Molecular Formula: C23H26ClF3N6S
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.16
• IUPAC Name: (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride
• SMILES: Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1
• InChI: InChI=1S/C23H25F3N6S.ClH/c1-31-20(17-7-9-27-28-14-17)29-30-21(31)33-12-2-10-32-11-8-22(15-32)13-19(22)16-3-5-18(6-4-16)23(24,25)26;/h3-7,9,14,19H,2,8,10-13,15H2,1H3;1H/t19-,22+;/m1./s1
• InChIKey: RXYVBGDRVXSNHR-GVWAYPJCSA-N
• XLogP: 5.07
• TPSA: 59.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	5.07
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 (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride?

The IUPAC name of (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride (CID 121304595) is (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-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 (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride?

The canonical SMILES for (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride is Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1.

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

The InChIKey is RXYVBGDRVXSNHR-GVWAYPJCSA-N. The full InChI is InChI=1S/C23H25F3N6S.ClH/c1-31-20(17-7-9-27-28-14-17)29-30-21(31)33-12-2-10-32-11-8-22(15-32)13-19(22)16-3-5-18(6-4-16)23(24,25)26;/h3-7,9,14,19H,2,8,10-13,15H2,1H3;1H/t19-,22+;/m1./s1.

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

(2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride has a molecular weight of 511.02 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride is sourced from PubChem (CID 121304595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).