N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide

C15H27N5O2 — CID 162388089

IUPACN-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)c1nc(CC)n[nH]1
InChIInChI=1S/C15H27N5O2/c1-3-5-6-7-8-9-14(22)17-11(10-12(16)21)15-18-13(4-2)19-20-15/h11H,3-10H2,1-2H3,(H2,16,21)(H,17,22)(H,18,19,20)/t11-/m1/s1
InChIKeyDDAUNFUBQMKCLJ-LLVKDONJSA-N
MW309.41 g/mol
LogP1.76
Rot. Bonds11

About N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide

N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide (PubChem CID 162388089) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide
PubChem CID162388089
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC NameN-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)c1nc(CC)n[nH]1
InChIInChI=1S/C15H27N5O2/c1-3-5-6-7-8-9-14(22)17-11(10-12(16)21)15-18-13(4-2)19-20-15/h11H,3-10H2,1-2H3,(H2,16,21)(H,17,22)(H,18,19,20)/t11-/m1/s1
InChIKeyDDAUNFUBQMKCLJ-LLVKDONJSA-N
XLogP1.76
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide?
The IUPAC name of N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide (CID 162388089) is N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide.
What is the SMILES notation for N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide?
The canonical SMILES for N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide is CCCCCCCC(=O)N[C@H](CC(N)=O)c1nc(CC)n[nH]1.
What is the InChIKey of N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide?
The InChIKey is DDAUNFUBQMKCLJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-3-5-6-7-8-9-14(22)17-11(10-12(16)21)15-18-13(4-2)19-20-15/h11H,3-10H2,1-2H3,(H2,16,21)(H,17,22)(H,18,19,20)/t11-/m1/s1.
What are the key properties of N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide?
N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide has a molecular weight of 309.41 g/mol, XLogP of 1.76, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide is sourced from PubChem (CID 162388089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).