5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine

C16H16F3N5O2 — CID 112956574

IUPAC5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(Nc2nncc(N3CCC4(CC3)OCCO4)n2)c(F)c1F
InChIInChI=1S/C16H16F3N5O2/c17-10-1-2-11(14(19)13(10)18)21-15-22-12(9-20-23-15)24-5-3-16(4-6-24)25-7-8-26-16/h1-2,9H,3-8H2,(H,21,22,23)
InChIKeyXIWYSMOISLCYLU-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.38
Rot. Bonds3

About 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine

5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine (PubChem CID 112956574) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
PubChem CID112956574
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(Nc2nncc(N3CCC4(CC3)OCCO4)n2)c(F)c1F
InChIInChI=1S/C16H16F3N5O2/c17-10-1-2-11(14(19)13(10)18)21-15-22-12(9-20-23-15)24-5-3-16(4-6-24)25-7-8-26-16/h1-2,9H,3-8H2,(H,21,22,23)
InChIKeyXIWYSMOISLCYLU-UHFFFAOYSA-N
XLogP2.38
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946996
5-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112942742
5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112958097
N-(2,5-dimethylphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
CID 112956495
ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-propyl-1,2,4-triazin-3-amine
CID 112938548
N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
CID 112956522
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
CID 109160028
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(3-methylbutyl)-1,2,4-triazin-3-amine
CID 112956478
8-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112941091
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112950902
N-(2,4-difluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112955660

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine (CID 112956574) is 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine is Fc1ccc(Nc2nncc(N3CCC4(CC3)OCCO4)n2)c(F)c1F.
What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine?
The InChIKey is XIWYSMOISLCYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c17-10-1-2-11(14(19)13(10)18)21-15-22-12(9-20-23-15)24-5-3-16(4-6-24)25-7-8-26-16/h1-2,9H,3-8H2,(H,21,22,23).
What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine?
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine has a molecular weight of 367.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112956574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).