5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane

C23H30F3N5OS — CID 142738330

IUPAC5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)nc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C23H30F3N5OS/c1-30-20(16-5-10-32-11-6-16)28-29-21(30)33-12-2-8-31-9-7-22(15-31)13-18(22)17-3-4-19(27-14-17)23(24,25)26/h3-4,14,16,18H,2,5-13,15H2,1H3
InChIKeyCHKXTWOSZRAOSL-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.48
Rot. Bonds7

About 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane

5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane (PubChem CID 142738330) has the molecular formula C23H30F3N5OS and a molecular weight of 481.59 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane
PubChem CID142738330
Molecular FormulaC23H30F3N5OS
Molecular Weight481.59 g/mol
Exact Mass481.21
IUPAC Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)nc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C23H30F3N5OS/c1-30-20(16-5-10-32-11-6-16)28-29-21(30)33-12-2-8-31-9-7-22(15-31)13-18(22)17-3-4-19(27-14-17)23(24,25)26/h3-4,14,16,18H,2,5-13,15H2,1H3
InChIKeyCHKXTWOSZRAOSL-UHFFFAOYSA-N
XLogP4.48
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane (CID 142738330) is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)nc3)C2)nnc1C1CCOCC1.
What is the InChIKey of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane?
The InChIKey is CHKXTWOSZRAOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5OS/c1-30-20(16-5-10-32-11-6-16)28-29-21(30)33-12-2-8-31-9-7-22(15-31)13-18(22)17-3-4-19(27-14-17)23(24,25)26/h3-4,14,16,18H,2,5-13,15H2,1H3.
What are the key properties of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane?
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane has a molecular weight of 481.59 g/mol, XLogP of 4.48, 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-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 142738330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).