N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine

C17H22N4O — CID 154865457

IUPACN-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
SMILESc1ccc(-n2cnc(CNC3CC4(CCOCC4)C3)n2)cc1
InChIInChI=1S/C17H22N4O/c1-2-4-15(5-3-1)21-13-19-16(20-21)12-18-14-10-17(11-14)6-8-22-9-7-17/h1-5,13-14,18H,6-12H2
InChIKeyVNXSRJHTXFRTOL-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.32
Rot. Bonds4

About N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine

N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine (PubChem CID 154865457) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine.

Molecular Properties

Compound NameN-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
PubChem CID154865457
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
SMILESc1ccc(-n2cnc(CNC3CC4(CCOCC4)C3)n2)cc1
InChIInChI=1S/C17H22N4O/c1-2-4-15(5-3-1)21-13-19-16(20-21)12-18-14-10-17(11-14)6-8-22-9-7-17/h1-5,13-14,18H,6-12H2
InChIKeyVNXSRJHTXFRTOL-UHFFFAOYSA-N
XLogP2.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
CID 154865454
4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]oxan-4-amine
CID 115897887
N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 167965681
N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine
CID 154863068
1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015624
N-[[1-(2-fluorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[3.3]heptan-2-amine
CID 154865379
2-(benzylamino)-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 126573863
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylcyclohexan-1-amine
CID 103907068
(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96575038
6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166250400
N-benzylspiro[2.5]octan-7-amine
CID 67386163
1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 75398987

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The IUPAC name of N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine (CID 154865457) is N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine.
What is the SMILES notation for N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The canonical SMILES for N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine is c1ccc(-n2cnc(CNC3CC4(CCOCC4)C3)n2)cc1.
What is the InChIKey of N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
The InChIKey is VNXSRJHTXFRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-4-15(5-3-1)21-13-19-16(20-21)12-18-14-10-17(11-14)6-8-22-9-7-17/h1-5,13-14,18H,6-12H2.
What are the key properties of N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine?
N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine has a molecular weight of 298.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine is sourced from PubChem (CID 154865457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).