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

C19H29N7O — CID 56710335

IUPAC4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCCN(Cc3cnc(N4CCCCC4)nc3)C2)n[nH]c1=O
InChIInChI=1S/C19H29N7O/c1-2-26-17(22-23-19(26)27)16-7-6-8-24(14-16)13-15-11-20-18(21-12-15)25-9-4-3-5-10-25/h11-12,16H,2-10,13-14H2,1H3,(H,23,27)
InChIKeyZOYOOCGWNOORKI-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.75
Rot. Bonds5

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

4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 56710335) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID56710335
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCCN(Cc3cnc(N4CCCCC4)nc3)C2)n[nH]c1=O
InChIInChI=1S/C19H29N7O/c1-2-26-17(22-23-19(26)27)16-7-6-8-24(14-16)13-15-11-20-18(21-12-15)25-9-4-3-5-10-25/h11-12,16H,2-10,13-14H2,1H3,(H,23,27)
InChIKeyZOYOOCGWNOORKI-UHFFFAOYSA-N
XLogP1.75
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 56710335) is 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is CCn1c(C2CCCN(Cc3cnc(N4CCCCC4)nc3)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZOYOOCGWNOORKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O/c1-2-26-17(22-23-19(26)27)16-7-6-8-24(14-16)13-15-11-20-18(21-12-15)25-9-4-3-5-10-25/h11-12,16H,2-10,13-14H2,1H3,(H,23,27).
What are the key properties of 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 371.49 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56710335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).