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

C13H22N6O3 — CID 146193093

IUPACN-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCC(N)C(=O)N1CCC(C(C)NC(=O)c2n[nH]c(=O)[nH]2)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)
InChIKeyWMFLSIPGDFVIKX-UHFFFAOYSA-N
MW310.36 g/mol
LogP-1.20
Rot. Bonds4

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

N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 146193093) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID146193093
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC NameN-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCC(N)C(=O)N1CCC(C(C)NC(=O)c2n[nH]c(=O)[nH]2)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)
InChIKeyWMFLSIPGDFVIKX-UHFFFAOYSA-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-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 146193093) is N-[1-[1-(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-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is CC(N)C(=O)N1CCC(C(C)NC(=O)c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is WMFLSIPGDFVIKX-UHFFFAOYSA-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).
What are the key properties of N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[1-[1-(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-(2-aminopropanoyl)piperidin-4-yl]ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146193093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).