8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane

C26H33N5S — CID 142573443

IUPAC8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane
SMILESCn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2)C3)nnc1-c1ccccc1
InChIInChI=1S/C26H33N5S/c1-29-24(22-9-4-2-5-10-22)27-28-25(29)32-20-8-16-30-17-13-26(14-18-30)15-19-31(21-26)23-11-6-3-7-12-23/h2-7,9-12H,8,13-21H2,1H3
InChIKeyZMKMMKGIOMTNLP-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.96
Rot. Bonds7

About 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane

8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane (PubChem CID 142573443) has the molecular formula C26H33N5S and a molecular weight of 447.65 g/mol. Its IUPAC name is 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane
PubChem CID142573443
Molecular FormulaC26H33N5S
Molecular Weight447.65 g/mol
Exact Mass447.25
IUPAC Name8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane
SMILESCn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2)C3)nnc1-c1ccccc1
InChIInChI=1S/C26H33N5S/c1-29-24(22-9-4-2-5-10-22)27-28-25(29)32-20-8-16-30-17-13-26(14-18-30)15-19-31(21-26)23-11-6-3-7-12-23/h2-7,9-12H,8,13-21H2,1H3
InChIKeyZMKMMKGIOMTNLP-UHFFFAOYSA-N
XLogP4.96
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.96
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

N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 134066076
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CID 155539413
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
2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole
CID 11363198
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
CID 11641641
4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione;3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 68891024
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CID 3168874
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
(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
4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine
CID 21345717

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane (CID 142573443) is 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane is Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2)C3)nnc1-c1ccccc1.
What is the InChIKey of 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane?
The InChIKey is ZMKMMKGIOMTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5S/c1-29-24(22-9-4-2-5-10-22)27-28-25(29)32-20-8-16-30-17-13-26(14-18-30)15-19-31(21-26)23-11-6-3-7-12-23/h2-7,9-12H,8,13-21H2,1H3.
What are the key properties of 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane?
8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane has a molecular weight of 447.65 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 142573443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).