3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H23N5O3 — CID 148896034

IUPAC3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(CC(=O)c1n[nH]c(=O)[nH]1)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C14H23N5O3/c1-8(7-11(20)12-16-14(22)18-17-12)10-3-5-19(6-4-10)13(21)9(2)15/h8-10H,3-7,15H2,1-2H3,(H2,16,17,18,22)/t8?,9-/m0/s1
InChIKeyPFWMOEASILYAHT-GKAPJAKFSA-N
MW309.37 g/mol
LogP-0.11
Rot. Bonds5

About 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 148896034) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID148896034
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(CC(=O)c1n[nH]c(=O)[nH]1)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C14H23N5O3/c1-8(7-11(20)12-16-14(22)18-17-12)10-3-5-19(6-4-10)13(21)9(2)15/h8-10H,3-7,15H2,1-2H3,(H2,16,17,18,22)/t8?,9-/m0/s1
InChIKeyPFWMOEASILYAHT-GKAPJAKFSA-N
XLogP-0.11
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 148896034) is 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(CC(=O)c1n[nH]c(=O)[nH]1)C1CCN(C(=O)[C@H](C)N)CC1.
What is the InChIKey of 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PFWMOEASILYAHT-GKAPJAKFSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-8(7-11(20)12-16-14(22)18-17-12)10-3-5-19(6-4-10)13(21)9(2)15/h8-10H,3-7,15H2,1-2H3,(H2,16,17,18,22)/t8?,9-/m0/s1.
What are the key properties of 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 309.37 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 148896034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).