5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one

C17H30N6O2 — CID 56756509

IUPAC5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)C3(N)CC3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C17H30N6O2/c1-4-22-14(19-23(16(22)25)11-10-20(2)3)13-6-5-9-21(12-13)15(24)17(18)7-8-17/h13H,4-12,18H2,1-3H3
InChIKeyPUUJJJMUWSFHSX-UHFFFAOYSA-N
MW350.47 g/mol
LogP-0.18
Rot. Bonds6

About 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one

5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 56756509) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID56756509
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)C3(N)CC3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C17H30N6O2/c1-4-22-14(19-23(16(22)25)11-10-20(2)3)13-6-5-9-21(12-13)15(24)17(18)7-8-17/h13H,4-12,18H2,1-3H3
InChIKeyPUUJJJMUWSFHSX-UHFFFAOYSA-N
XLogP-0.18
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one (CID 56756509) is 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one is CCn1c(C2CCCN(C(=O)C3(N)CC3)C2)nn(CCN(C)C)c1=O.
What is the InChIKey of 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is PUUJJJMUWSFHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-4-22-14(19-23(16(22)25)11-10-20(2)3)13-6-5-9-21(12-13)15(24)17(18)7-8-17/h13H,4-12,18H2,1-3H3.
What are the key properties of 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one?
5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 350.47 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56756509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).