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

C9H12N4O2 — CID 139617554

IUPAC2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCC(=O)n1cncn1
InChIInChI=1S/C9H12N4O2/c1-7(2)9(15)11-4-3-8(14)13-6-10-5-12-13/h5-6H,1,3-4H2,2H3,(H,11,15)
InChIKeyPBJIXIAXZNJPCF-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.00
Rot. Bonds4

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

2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide (PubChem CID 139617554) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide
PubChem CID139617554
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCC(=O)n1cncn1
InChIInChI=1S/C9H12N4O2/c1-7(2)9(15)11-4-3-8(14)13-6-10-5-12-13/h5-6H,1,3-4H2,2H3,(H,11,15)
InChIKeyPBJIXIAXZNJPCF-UHFFFAOYSA-N
XLogP0.00
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide (CID 139617554) is 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide is C=C(C)C(=O)NCCC(=O)n1cncn1.
What is the InChIKey of 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide?
The InChIKey is PBJIXIAXZNJPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-7(2)9(15)11-4-3-8(14)13-6-10-5-12-13/h5-6H,1,3-4H2,2H3,(H,11,15).
What are the key properties of 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide?
2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide has a molecular weight of 208.22 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 139617554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).