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

C6H7Cl3N4O — CID 13051753

IUPACN-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide
SMILESCC(=O)NC(n1cncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3N4O/c1-4(14)12-5(6(7,8)9)13-3-10-2-11-13/h2-3,5H,1H3,(H,12,14)
InChIKeySGUBPCRGYUYQRD-UHFFFAOYSA-N
MW257.51 g/mol
LogP1.28
Rot. Bonds2

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

N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide (PubChem CID 13051753) has the molecular formula C6H7Cl3N4O and a molecular weight of 257.51 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide
PubChem CID13051753
Molecular FormulaC6H7Cl3N4O
Molecular Weight257.51 g/mol
Exact Mass255.97
IUPAC NameN-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide
SMILESCC(=O)NC(n1cncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3N4O/c1-4(14)12-5(6(7,8)9)13-3-10-2-11-13/h2-3,5H,1H3,(H,12,14)
InChIKeySGUBPCRGYUYQRD-UHFFFAOYSA-N
XLogP1.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.51
LogP ≤ 51.28
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 N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide (CID 13051753) is N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide is CC(=O)NC(n1cncn1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide?
The InChIKey is SGUBPCRGYUYQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3N4O/c1-4(14)12-5(6(7,8)9)13-3-10-2-11-13/h2-3,5H,1H3,(H,12,14).
What are the key properties of N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide?
N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide has a molecular weight of 257.51 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 13051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).