2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C21H23N5O2S — CID 2147997

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCC3(CC2)OCCO3)nc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C21H23N5O2S/c29-20-25(16-24-12-8-21(9-13-24)27-14-15-28-21)23-19(17-6-10-22-11-7-17)26(20)18-4-2-1-3-5-18/h1-7,10-11H,8-9,12-16H2
InChIKeyACSFLGPCMHVCGR-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.26
Rot. Bonds4

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 2147997) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID2147997
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCC3(CC2)OCCO3)nc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C21H23N5O2S/c29-20-25(16-24-12-8-21(9-13-24)27-14-15-28-21)23-19(17-6-10-22-11-7-17)26(20)18-4-2-1-3-5-18/h1-7,10-11H,8-9,12-16H2
InChIKeyACSFLGPCMHVCGR-UHFFFAOYSA-N
XLogP3.26
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 2147997) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCC3(CC2)OCCO3)nc(-c2ccncc2)n1-c1ccccc1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is ACSFLGPCMHVCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c29-20-25(16-24-12-8-21(9-13-24)27-14-15-28-21)23-19(17-6-10-22-11-7-17)26(20)18-4-2-1-3-5-18/h1-7,10-11H,8-9,12-16H2.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 409.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2147997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).