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

C17H29N5O2 — CID 134803241

IUPAC2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)C(=O)N1CCN(CCCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C17H29N5O2/c1-14(2)16(23)20-12-10-19(11-13-20)7-5-9-22-17(24)21-8-4-3-6-15(21)18-22/h14H,3-13H2,1-2H3
InChIKeyMLBVUTJCMSBWHC-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.57
Rot. Bonds5

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

2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 134803241) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID134803241
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)C(=O)N1CCN(CCCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C17H29N5O2/c1-14(2)16(23)20-12-10-19(11-13-20)7-5-9-22-17(24)21-8-4-3-6-15(21)18-22/h14H,3-13H2,1-2H3
InChIKeyMLBVUTJCMSBWHC-UHFFFAOYSA-N
XLogP0.57
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 134803241) is 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)C(=O)N1CCN(CCCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is MLBVUTJCMSBWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-14(2)16(23)20-12-10-19(11-13-20)7-5-9-22-17(24)21-8-4-3-6-15(21)18-22/h14H,3-13H2,1-2H3.
What are the key properties of 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 335.45 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methylpropanoyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 134803241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).