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

C16H24N4O — CID 42947506

IUPACcyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C16H24N4O/c21-16(12-7-8-12)19-9-4-5-13(11-19)15-18-17-14-6-2-1-3-10-20(14)15/h12-13H,1-11H2
InChIKeyMHNYLFIJCJXRBB-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.12
Rot. Bonds2

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

cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 42947506) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID42947506
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Namecyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C16H24N4O/c21-16(12-7-8-12)19-9-4-5-13(11-19)15-18-17-14-6-2-1-3-10-20(14)15/h12-13H,1-11H2
InChIKeyMHNYLFIJCJXRBB-UHFFFAOYSA-N
XLogP2.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 42947506) is cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is O=C(C1CC1)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is MHNYLFIJCJXRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c21-16(12-7-8-12)19-9-4-5-13(11-19)15-18-17-14-6-2-1-3-10-20(14)15/h12-13H,1-11H2.
What are the key properties of cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 288.40 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 cyclopropyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 42947506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).