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

C14H18N4O2 — CID 62937152

IUPAC2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(N)cc1Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C14H18N4O2/c1-20-12-6-5-11(15)8-10(12)9-18-14(19)17-7-3-2-4-13(17)16-18/h5-6,8H,2-4,7,9,15H2,1H3
InChIKeyIMXJBOPFIAYESA-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.02
Rot. Bonds3

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

2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62937152) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62937152
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(N)cc1Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C14H18N4O2/c1-20-12-6-5-11(15)8-10(12)9-18-14(19)17-7-3-2-4-13(17)16-18/h5-6,8H,2-4,7,9,15H2,1H3
InChIKeyIMXJBOPFIAYESA-UHFFFAOYSA-N
XLogP1.02
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62937152) is 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is COc1ccc(N)cc1Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is IMXJBOPFIAYESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-20-12-6-5-11(15)8-10(12)9-18-14(19)17-7-3-2-4-13(17)16-18/h5-6,8H,2-4,7,9,15H2,1H3.
What are the key properties of 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 274.32 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62937152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).