4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C19H32N4O3 — CID 121115706

IUPAC4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCC(CC)C(=O)N1CCCC(c2nn(CCOC)c(=O)n2C2CC2)C1
InChIInChI=1S/C19H32N4O3/c1-4-14(5-2)18(24)21-10-6-7-15(13-21)17-20-22(11-12-26-3)19(25)23(17)16-8-9-16/h14-16H,4-13H2,1-3H3
InChIKeyXANNSGHGPXWUHF-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.17
Rot. Bonds8

About 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one

4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115706) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115706
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCC(CC)C(=O)N1CCCC(c2nn(CCOC)c(=O)n2C2CC2)C1
InChIInChI=1S/C19H32N4O3/c1-4-14(5-2)18(24)21-10-6-7-15(13-21)17-20-22(11-12-26-3)19(25)23(17)16-8-9-16/h14-16H,4-13H2,1-3H3
InChIKeyXANNSGHGPXWUHF-UHFFFAOYSA-N
XLogP2.17
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115706) is 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCC(CC)C(=O)N1CCCC(c2nn(CCOC)c(=O)n2C2CC2)C1.
What is the InChIKey of 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is XANNSGHGPXWUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-4-14(5-2)18(24)21-10-6-7-15(13-21)17-20-22(11-12-26-3)19(25)23(17)16-8-9-16/h14-16H,4-13H2,1-3H3.
What are the key properties of 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 364.49 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).