2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide

C12H19N5O — CID 63329992

IUPAC2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCCC(C#N)(CC)C(=O)NCCc1nncn1C
InChIInChI=1S/C12H19N5O/c1-4-12(5-2,8-13)11(18)14-7-6-10-16-15-9-17(10)3/h9H,4-7H2,1-3H3,(H,14,18)
InChIKeyHYKHVUDWZIWWSQ-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.80
Rot. Bonds6

About 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide

2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (PubChem CID 63329992) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
PubChem CID63329992
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCCC(C#N)(CC)C(=O)NCCc1nncn1C
InChIInChI=1S/C12H19N5O/c1-4-12(5-2,8-13)11(18)14-7-6-10-16-15-9-17(10)3/h9H,4-7H2,1-3H3,(H,14,18)
InChIKeyHYKHVUDWZIWWSQ-UHFFFAOYSA-N
XLogP0.80
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide 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 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The IUPAC name of 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (CID 63329992) is 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.
What is the SMILES notation for 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The canonical SMILES for 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is CCC(C#N)(CC)C(=O)NCCc1nncn1C.
What is the InChIKey of 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The InChIKey is HYKHVUDWZIWWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-4-12(5-2,8-13)11(18)14-7-6-10-16-15-9-17(10)3/h9H,4-7H2,1-3H3,(H,14,18).
What are the key properties of 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide has a molecular weight of 249.32 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is sourced from PubChem (CID 63329992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).