5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one

C12H16N4O3 — CID 66191785

IUPAC5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one
SMILESCCCNCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIInChI=1S/C12H16N4O3/c1-2-3-13-5-9-6-16(15-14-9)7-10-4-11(17)12(18)8-19-10/h4,6,8,13,18H,2-3,5,7H2,1H3
InChIKeyABPKMCXYVCKEME-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.48
Rot. Bonds6

About 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one

5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one (PubChem CID 66191785) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one
PubChem CID66191785
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one
SMILESCCCNCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIInChI=1S/C12H16N4O3/c1-2-3-13-5-9-6-16(15-14-9)7-10-4-11(17)12(18)8-19-10/h4,6,8,13,18H,2-3,5,7H2,1H3
InChIKeyABPKMCXYVCKEME-UHFFFAOYSA-N
XLogP0.48
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one
CID 66192488
5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one
CID 81444317
N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192750
5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one
CID 62580707
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192968
N-[[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193154
3-[2-[4-(propylaminomethyl)triazol-1-yl]acetyl]-1,3-oxazolidin-2-one
CID 66193921
N-[[1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192964
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
N-[[1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193734

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one (CID 66191785) is 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one is CCCNCc1cn(Cc2cc(=O)c(O)co2)nn1.
What is the InChIKey of 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one?
The InChIKey is ABPKMCXYVCKEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-3-13-5-9-6-16(15-14-9)7-10-4-11(17)12(18)8-19-10/h4,6,8,13,18H,2-3,5,7H2,1H3.
What are the key properties of 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one?
5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one has a molecular weight of 264.28 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 66191785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).