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

C18H25N5O2 — CID 56708601

IUPAC4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)Cc3ccncc3)CC2)nn(C)c1=O
InChIInChI=1S/C18H25N5O2/c1-3-23-16(20-21(2)18(23)25)12-15-6-10-22(11-7-15)17(24)13-14-4-8-19-9-5-14/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3
InChIKeyPVCWHBGXFNMHNB-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.02
Rot. Bonds5

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

4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 56708601) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
PubChem CID56708601
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)Cc3ccncc3)CC2)nn(C)c1=O
InChIInChI=1S/C18H25N5O2/c1-3-23-16(20-21(2)18(23)25)12-15-6-10-22(11-7-15)17(24)13-14-4-8-19-9-5-14/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3
InChIKeyPVCWHBGXFNMHNB-UHFFFAOYSA-N
XLogP1.02
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one (CID 56708601) is 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one is CCn1c(CC2CCN(C(=O)Cc3ccncc3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is PVCWHBGXFNMHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-23-16(20-21(2)18(23)25)12-15-6-10-22(11-7-15)17(24)13-14-4-8-19-9-5-14/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 343.43 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56708601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).