2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H15ClN4O — CID 79583294

IUPAC2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNc1ccc(Cl)cc1Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C13H15ClN4O/c14-10-4-5-11(15)9(7-10)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7H,1-3,6,8,15H2
InChIKeyCIKRGGBZKFKQLU-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.66
Rot. Bonds2

About 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 79583294) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID79583294
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNc1ccc(Cl)cc1Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C13H15ClN4O/c14-10-4-5-11(15)9(7-10)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7H,1-3,6,8,15H2
InChIKeyCIKRGGBZKFKQLU-UHFFFAOYSA-N
XLogP1.66
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935944
2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 75419432
2-[(6-chloropyridazin-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 113421364
5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid
CID 62937679
[2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid
CID 62936487
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 106785955
2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 107522560
1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 55769881
2-[2-amino-2-(2,5-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 107522557
2-[(4-hydrazinyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79260300
5-methyl-4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carbohydrazide
CID 63580010
methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
CID 62937153

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 79583294) is 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is Nc1ccc(Cl)cc1Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CIKRGGBZKFKQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c14-10-4-5-11(15)9(7-10)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7H,1-3,6,8,15H2.
What are the key properties of 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 278.74 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 79583294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).