N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C13H22N6O3 — CID 137255352

IUPACN-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCC(NC(=O)c1n[nH]c(=O)[nH]1)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C13H22N6O3/c1-7(14)12(21)19-5-3-9(4-6-19)8(2)15-11(20)10-16-13(22)18-17-10/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H2,16,17,18,22)/t7-,8?/m0/s1
InChIKeyWMFLSIPGDFVIKX-JAMMHHFISA-N
MW310.36 g/mol
LogP-1.20
Rot. Bonds4

About N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 137255352) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID137255352
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC NameN-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCC(NC(=O)c1n[nH]c(=O)[nH]1)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C13H22N6O3/c1-7(14)12(21)19-5-3-9(4-6-19)8(2)15-11(20)10-16-13(22)18-17-10/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H2,16,17,18,22)/t7-,8?/m0/s1
InChIKeyWMFLSIPGDFVIKX-JAMMHHFISA-N
XLogP-1.20
TPSA136.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 137255352) is N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is CC(NC(=O)c1n[nH]c(=O)[nH]1)C1CCN(C(=O)[C@H](C)N)CC1.
What is the InChIKey of N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is WMFLSIPGDFVIKX-JAMMHHFISA-N. The full InChI is InChI=1S/C13H22N6O3/c1-7(14)12(21)19-5-3-9(4-6-19)8(2)15-11(20)10-16-13(22)18-17-10/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H2,16,17,18,22)/t7-,8?/m0/s1.
What are the key properties of N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 310.36 g/mol, XLogP of -1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137255352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).