2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one

C20H23N5O2 — CID 137299349

IUPAC2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccncc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C20H23N5O2/c1-27-18-4-2-17(3-5-18)25-20(26)22-19(23-25)16-8-12-24(13-9-16)14-15-6-10-21-11-7-15/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,22,23,26)
InChIKeyODYWNBHMKZHKKM-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.34
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299349) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299349
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccncc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C20H23N5O2/c1-27-18-4-2-17(3-5-18)25-20(26)22-19(23-25)16-8-12-24(13-9-16)14-15-6-10-21-11-7-15/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,22,23,26)
InChIKeyODYWNBHMKZHKKM-UHFFFAOYSA-N
XLogP2.34
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299349) is 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(Cc4ccncc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is ODYWNBHMKZHKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-27-18-4-2-17(3-5-18)25-20(26)22-19(23-25)16-8-12-24(13-9-16)14-15-6-10-21-11-7-15/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,22,23,26).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 365.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).