2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C14H11N5O2 — CID 79960157

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNc1ccc2oc(Cn3nc4ccccn4c3=O)nc2c1
InChIInChI=1S/C14H11N5O2/c15-9-4-5-11-10(7-9)16-13(21-11)8-19-14(20)18-6-2-1-3-12(18)17-19/h1-7H,8,15H2
InChIKeyRLBCZRDGWAKORA-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.27
Rot. Bonds2

About 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 79960157) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID79960157
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNc1ccc2oc(Cn3nc4ccccn4c3=O)nc2c1
InChIInChI=1S/C14H11N5O2/c15-9-4-5-11-10(7-9)16-13(21-11)8-19-14(20)18-6-2-1-3-12(18)17-19/h1-7H,8,15H2
InChIKeyRLBCZRDGWAKORA-UHFFFAOYSA-N
XLogP1.27
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine
CID 79960380
2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79973306
1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione
CID 79964658
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579323
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964659
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167936571
2-[(2-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79960161
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 79964488
2-[2-(4-aminopyrazol-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55039444
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79972147
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 79963974

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 79960157) is 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Nc1ccc2oc(Cn3nc4ccccn4c3=O)nc2c1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is RLBCZRDGWAKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c15-9-4-5-11-10(7-9)16-13(21-11)8-19-14(20)18-6-2-1-3-12(18)17-19/h1-7H,8,15H2.
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 281.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 79960157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).