5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H21N5O — CID 90750270

IUPAC5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCNCC1=NC2N=C(c3ccccc3)NN2C(=O)C1
InChIInChI=1S/C16H21N5O/c1-2-3-9-17-11-13-10-14(22)21-16(18-13)19-15(20-21)12-7-5-4-6-8-12/h4-8,16-17H,2-3,9-11H2,1H3,(H,19,20)
InChIKeyBOEIZETZOWOOMN-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.30
Rot. Bonds6

About 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 90750270) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID90750270
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCNCC1=NC2N=C(c3ccccc3)NN2C(=O)C1
InChIInChI=1S/C16H21N5O/c1-2-3-9-17-11-13-10-14(22)21-16(18-13)19-15(20-21)12-7-5-4-6-8-12/h4-8,16-17H,2-3,9-11H2,1H3,(H,19,20)
InChIKeyBOEIZETZOWOOMN-UHFFFAOYSA-N
XLogP1.30
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

1-butyl-5-methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 134905702
azane;N-benzylbutan-1-amine
CID 175388745
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
N-benzylbutan-1-amine;ethane;ethene
CID 143478756
N-[(2-phenyl-4-propan-2-yl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82433713
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959294
N-[(2-phenylpyrimidin-4-yl)methyl]butan-1-amine
CID 46785106
3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445383
3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine
CID 4617413
N-butylbutan-1-amine;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
CID 173445165
N-butyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 54806957

Frequently Asked Questions

What is the IUPAC name of 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 90750270) is 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCNCC1=NC2N=C(c3ccccc3)NN2C(=O)C1.
What is the InChIKey of 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BOEIZETZOWOOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-3-9-17-11-13-10-14(22)21-16(18-13)19-15(20-21)12-7-5-4-6-8-12/h4-8,16-17H,2-3,9-11H2,1H3,(H,19,20).
What are the key properties of 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 299.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylaminomethyl)-2-phenyl-3a,6-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 90750270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).