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

C17H28N4O3 — CID 164638600

IUPAC5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCCC(=O)N1CCC[C@H](c2nn(CCOC)c(=O)n2C2CC2)C1
InChIInChI=1S/C17H28N4O3/c1-3-5-15(22)19-9-4-6-13(12-19)16-18-20(10-11-24-2)17(23)21(16)14-7-8-14/h13-14H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyLIDPRPGGFULMQL-ZDUSSCGKSA-N
MW336.44 g/mol
LogP1.53
Rot. Bonds7

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

5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 164638600) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID164638600
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCCC(=O)N1CCC[C@H](c2nn(CCOC)c(=O)n2C2CC2)C1
InChIInChI=1S/C17H28N4O3/c1-3-5-15(22)19-9-4-6-13(12-19)16-18-20(10-11-24-2)17(23)21(16)14-7-8-14/h13-14H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyLIDPRPGGFULMQL-ZDUSSCGKSA-N
XLogP1.53
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 164638600) is 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCCC(=O)N1CCC[C@H](c2nn(CCOC)c(=O)n2C2CC2)C1.
What is the InChIKey of 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is LIDPRPGGFULMQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-3-5-15(22)19-9-4-6-13(12-19)16-18-20(10-11-24-2)17(23)21(16)14-7-8-14/h13-14H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 336.44 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164638600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).