1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

C15H24N4O — CID 42951613

IUPAC1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H24N4O/c1-2-14(20)18-9-6-7-12(11-18)15-17-16-13-8-4-3-5-10-19(13)15/h12H,2-11H2,1H3
InChIKeyRQYNEWLIIMXWPJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.12
Rot. Bonds2

About 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 42951613) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID42951613
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H24N4O/c1-2-14(20)18-9-6-7-12(11-18)15-17-16-13-8-4-3-5-10-19(13)15/h12H,2-11H2,1H3
InChIKeyRQYNEWLIIMXWPJ-UHFFFAOYSA-N
XLogP2.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (CID 42951613) is 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is RQYNEWLIIMXWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-2-14(20)18-9-6-7-12(11-18)15-17-16-13-8-4-3-5-10-19(13)15/h12H,2-11H2,1H3.
What are the key properties of 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42951613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).