2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H21N3O2 — CID 62937875

IUPAC2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1ccc(C(O)Cn2nc3n(c2=O)CCCC3)cc1C
InChIInChI=1S/C16H21N3O2/c1-11-6-7-13(9-12(11)2)14(20)10-19-16(21)18-8-4-3-5-15(18)17-19/h6-7,9,14,20H,3-5,8,10H2,1-2H3
InChIKeyQLVCUEDNCBLQLM-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.73
Rot. Bonds3

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

2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62937875) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62937875
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1ccc(C(O)Cn2nc3n(c2=O)CCCC3)cc1C
InChIInChI=1S/C16H21N3O2/c1-11-6-7-13(9-12(11)2)14(20)10-19-16(21)18-8-4-3-5-15(18)17-19/h6-7,9,14,20H,3-5,8,10H2,1-2H3
InChIKeyQLVCUEDNCBLQLM-UHFFFAOYSA-N
XLogP1.73
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62937875) is 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1ccc(C(O)Cn2nc3n(c2=O)CCCC3)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is QLVCUEDNCBLQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-6-7-13(9-12(11)2)14(20)10-19-16(21)18-8-4-3-5-15(18)17-19/h6-7,9,14,20H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 287.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62937875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).