2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one

C14H18N4O3 — CID 121116937

IUPAC2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one
SMILESCn1c(-c2ccccn2)nn(CCC2OCCCO2)c1=O
InChIInChI=1S/C14H18N4O3/c1-17-13(11-5-2-3-7-15-11)16-18(14(17)19)8-6-12-20-9-4-10-21-12/h2-3,5,7,12H,4,6,8-10H2,1H3
InChIKeyDWOSRCOJFWEEKA-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.80
Rot. Bonds4

About 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one

2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one (PubChem CID 121116937) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one
PubChem CID121116937
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one
SMILESCn1c(-c2ccccn2)nn(CCC2OCCCO2)c1=O
InChIInChI=1S/C14H18N4O3/c1-17-13(11-5-2-3-7-15-11)16-18(14(17)19)8-6-12-20-9-4-10-21-12/h2-3,5,7,12H,4,6,8-10H2,1H3
InChIKeyDWOSRCOJFWEEKA-UHFFFAOYSA-N
XLogP0.80
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one (CID 121116937) is 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one is Cn1c(-c2ccccn2)nn(CCC2OCCCO2)c1=O.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one?
The InChIKey is DWOSRCOJFWEEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-17-13(11-5-2-3-7-15-11)16-18(14(17)19)8-6-12-20-9-4-10-21-12/h2-3,5,7,12H,4,6,8-10H2,1H3.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one?
2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one has a molecular weight of 290.32 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121116937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).