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

C23H32N4OS — CID 121304612

IUPAC5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CCC3(CC3c3ccccc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C23H32N4OS/c1-26-21(19-8-13-28-14-9-19)24-25-22(26)29-15-5-11-27-12-10-23(17-27)16-20(23)18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3
InChIKeyFFCDNTCSZVWUHJ-UHFFFAOYSA-N
MW412.60 g/mol
LogP4.07
Rot. Bonds7

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

5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane (PubChem CID 121304612) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-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-phenyl-5-azaspiro[2.4]heptane
PubChem CID121304612
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CCC3(CC3c3ccccc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C23H32N4OS/c1-26-21(19-8-13-28-14-9-19)24-25-22(26)29-15-5-11-27-12-10-23(17-27)16-20(23)18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3
InChIKeyFFCDNTCSZVWUHJ-UHFFFAOYSA-N
XLogP4.07
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane;hydrochloride
CID 121304611
(2S,3R)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;(2R,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 161351331
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
(2S,3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane
CID 121304691
2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane;hydrochloride
CID 145071980
(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane;hydrochloride
CID 121304406
(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
CID 126570455
N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride
CID 121304712
4-methyl-5-[4-methyl-5-[3-[(2S)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2R)-2-phenyl-6-azaspiro[2.5]octan-6-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 159915780
5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole
CID 138492151
(2R,3S)-5-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304705
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 126533997

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-phenyl-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-phenyl-5-azaspiro[2.4]heptane (CID 121304612) is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-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-phenyl-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-phenyl-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CCC3(CC3c3ccccc3)C2)nnc1C1CCOCC1.
What is the InChIKey of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane?
The InChIKey is FFCDNTCSZVWUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-26-21(19-8-13-28-14-9-19)24-25-22(26)29-15-5-11-27-12-10-23(17-27)16-20(23)18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3.
What are the key properties of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane?
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-phenyl-5-azaspiro[2.4]heptane has a molecular weight of 412.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenyl-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).