2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide

C8H11Cl3N4O — CID 3474154

IUPAC2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide
SMILESCC(C)C(=O)NC(n1cncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3N4O/c1-5(2)6(16)14-7(8(9,10)11)15-4-12-3-13-15/h3-5,7H,1-2H3,(H,14,16)
InChIKeyJXRKCDBLGGGALV-UHFFFAOYSA-N
MW285.56 g/mol
LogP1.92
Rot. Bonds3

About 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide

2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide (PubChem CID 3474154) has the molecular formula C8H11Cl3N4O and a molecular weight of 285.56 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide
PubChem CID3474154
Molecular FormulaC8H11Cl3N4O
Molecular Weight285.56 g/mol
Exact Mass284.00
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide
SMILESCC(C)C(=O)NC(n1cncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3N4O/c1-5(2)6(16)14-7(8(9,10)11)15-4-12-3-13-15/h3-5,7H,1-2H3,(H,14,16)
InChIKeyJXRKCDBLGGGALV-UHFFFAOYSA-N
XLogP1.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.56
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide (CID 3474154) is 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide is CC(C)C(=O)NC(n1cncn1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide?
The InChIKey is JXRKCDBLGGGALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3N4O/c1-5(2)6(16)14-7(8(9,10)11)15-4-12-3-13-15/h3-5,7H,1-2H3,(H,14,16).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide?
2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide has a molecular weight of 285.56 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 3474154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).