2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one

C15H21N3O — CID 46367653

IUPAC2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one
SMILESCc1cccc(N2NC3(CCCCCC3)NC2=O)c1
InChIInChI=1S/C15H21N3O/c1-12-7-6-8-13(11-12)18-14(19)16-15(17-18)9-4-2-3-5-10-15/h6-8,11,17H,2-5,9-10H2,1H3,(H,16,19)
InChIKeySKVPUWOGHBESHQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.08
Rot. Bonds1

About 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one

2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one (PubChem CID 46367653) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one
PubChem CID46367653
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one
SMILESCc1cccc(N2NC3(CCCCCC3)NC2=O)c1
InChIInChI=1S/C15H21N3O/c1-12-7-6-8-13(11-12)18-14(19)16-15(17-18)9-4-2-3-5-10-15/h6-8,11,17H,2-5,9-10H2,1H3,(H,16,19)
InChIKeySKVPUWOGHBESHQ-UHFFFAOYSA-N
XLogP3.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one (CID 46367653) is 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one is Cc1cccc(N2NC3(CCCCCC3)NC2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one?
The InChIKey is SKVPUWOGHBESHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12-7-6-8-13(11-12)18-14(19)16-15(17-18)9-4-2-3-5-10-15/h6-8,11,17H,2-5,9-10H2,1H3,(H,16,19).
What are the key properties of 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one?
2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one has a molecular weight of 259.35 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 46367653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).