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

C9H11Cl3N4O — CID 157367954

IUPAC2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide
SMILESC=C(C)C(=O)NC(n1cncn1)C(Cl)(Cl)CCl
InChIInChI=1S/C9H11Cl3N4O/c1-6(2)7(17)15-8(9(11,12)3-10)16-5-13-4-14-16/h4-5,8H,1,3H2,2H3,(H,15,17)
InChIKeyBJKJAANBEXJJGQ-UHFFFAOYSA-N
MW297.57 g/mol
LogP1.88
Rot. Bonds5

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

2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide (PubChem CID 157367954) has the molecular formula C9H11Cl3N4O and a molecular weight of 297.57 g/mol. Its IUPAC name is 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide
PubChem CID157367954
Molecular FormulaC9H11Cl3N4O
Molecular Weight297.57 g/mol
Exact Mass296.00
IUPAC Name2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide
SMILESC=C(C)C(=O)NC(n1cncn1)C(Cl)(Cl)CCl
InChIInChI=1S/C9H11Cl3N4O/c1-6(2)7(17)15-8(9(11,12)3-10)16-5-13-4-14-16/h4-5,8H,1,3H2,2H3,(H,15,17)
InChIKeyBJKJAANBEXJJGQ-UHFFFAOYSA-N
XLogP1.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide (CID 157367954) is 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide is C=C(C)C(=O)NC(n1cncn1)C(Cl)(Cl)CCl.
What is the InChIKey of 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide?
The InChIKey is BJKJAANBEXJJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3N4O/c1-6(2)7(17)15-8(9(11,12)3-10)16-5-13-4-14-16/h4-5,8H,1,3H2,2H3,(H,15,17).
What are the key properties of 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide?
2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide has a molecular weight of 297.57 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 157367954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).