2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H27N5O2 — CID 134803822

IUPAC2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)C(=O)N1CCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C16H27N5O2/c1-13(2)15(22)19-10-7-18(8-11-19)9-12-21-16(23)20-6-4-3-5-14(20)17-21/h13H,3-12H2,1-2H3
InChIKeyNVBXHDIRYJMVQI-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.18
Rot. Bonds4

About 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 134803822) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID134803822
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)C(=O)N1CCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C16H27N5O2/c1-13(2)15(22)19-10-7-18(8-11-19)9-12-21-16(23)20-6-4-3-5-14(20)17-21/h13H,3-12H2,1-2H3
InChIKeyNVBXHDIRYJMVQI-UHFFFAOYSA-N
XLogP0.18
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 134803822) is 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)C(=O)N1CCN(CCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NVBXHDIRYJMVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-13(2)15(22)19-10-7-18(8-11-19)9-12-21-16(23)20-6-4-3-5-14(20)17-21/h13H,3-12H2,1-2H3.
What are the key properties of 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 321.43 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 134803822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).