N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C13H22N4O3 — CID 136673960

IUPACN-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCCO[C@@H]1C[C@H](NC(=O)c2n[nH]c(=O)[nH]2)C1(CC)CC
InChIInChI=1S/C13H22N4O3/c1-4-13(5-2)8(7-9(13)20-6-3)14-11(18)10-15-12(19)17-16-10/h8-9H,4-7H2,1-3H3,(H,14,18)(H2,15,16,17,19)/t8-,9+/m0/s1
InChIKeyXBJSZXRODQWNHY-DTWKUNHWSA-N
MW282.34 g/mol
LogP0.81
Rot. Bonds6

About N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136673960) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136673960
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC NameN-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCCO[C@@H]1C[C@H](NC(=O)c2n[nH]c(=O)[nH]2)C1(CC)CC
InChIInChI=1S/C13H22N4O3/c1-4-13(5-2)8(7-9(13)20-6-3)14-11(18)10-15-12(19)17-16-10/h8-9H,4-7H2,1-3H3,(H,14,18)(H2,15,16,17,19)/t8-,9+/m0/s1
InChIKeyXBJSZXRODQWNHY-DTWKUNHWSA-N
XLogP0.81
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136673960) is N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is CCO[C@@H]1C[C@H](NC(=O)c2n[nH]c(=O)[nH]2)C1(CC)CC.
What is the InChIKey of N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is XBJSZXRODQWNHY-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-13(5-2)8(7-9(13)20-6-3)14-11(18)10-15-12(19)17-16-10/h8-9H,4-7H2,1-3H3,(H,14,18)(H2,15,16,17,19)/t8-,9+/m0/s1.
What are the key properties of N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136673960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).