3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide

C12H20N4O — CID 56754470

IUPAC3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
SMILESCCCn1cnnc1C(C)NC(=O)C=C(C)C
InChIInChI=1S/C12H20N4O/c1-5-6-16-8-13-15-12(16)10(4)14-11(17)7-9(2)3/h7-8,10H,5-6H2,1-4H3,(H,14,17)
InChIKeyUOTBXJSGHHXMPI-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.83
Rot. Bonds5

About 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide

3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide (PubChem CID 56754470) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
PubChem CID56754470
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
SMILESCCCn1cnnc1C(C)NC(=O)C=C(C)C
InChIInChI=1S/C12H20N4O/c1-5-6-16-8-13-15-12(16)10(4)14-11(17)7-9(2)3/h7-8,10H,5-6H2,1-4H3,(H,14,17)
InChIKeyUOTBXJSGHHXMPI-UHFFFAOYSA-N
XLogP1.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylnicotinamide
CID 70728441
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpent-2-enamide
CID 72154945
N-{[7-(3-methyl-2-buten-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
CID 118756128
Acetamide, N-[1-(4-propyl-4H-[1,2,4]triazol-3-yl)ethyl]-
CID 592634
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 60771033
(E)-N-methyl-4-(3-methyl-1,2,4-triazol-4-yl)but-2-enamide
CID 118400721
(E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide
CID 129266173
(E)-N-methyl-5-(3-methyl-1,2,4-triazol-4-yl)pent-2-enamide
CID 163722621
6-[5-[(1S)-1-aminoethyl]-1,2,4-triazol-1-yl]-2-methylpyridazin-3-one
CID 168238812
6-[5-(1-Aminoethyl)-1,2,4-triazol-1-yl]-2-methylpyridazin-3-one
CID 168238838
[(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium
CID 168917019
Chloromethane;1-[2-(1-ethyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethylazanium
CID 168917072

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide (CID 56754470) is 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide is CCCn1cnnc1C(C)NC(=O)C=C(C)C.
What is the InChIKey of 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide?
The InChIKey is UOTBXJSGHHXMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-5-6-16-8-13-15-12(16)10(4)14-11(17)7-9(2)3/h7-8,10H,5-6H2,1-4H3,(H,14,17).
What are the key properties of 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide?
3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide has a molecular weight of 236.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide is sourced from PubChem (CID 56754470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).