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

C5H5Cl3N4O — CID 13051752

IUPACN-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide
SMILESO=CNC(n1cncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl3N4O/c6-5(7,8)4(10-3-13)12-2-9-1-11-12/h1-4H,(H,10,13)
InChIKeyOYMNGFFUZUGERO-UHFFFAOYSA-N
MW243.48 g/mol
LogP0.89
Rot. Bonds3

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

N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide (PubChem CID 13051752) has the molecular formula C5H5Cl3N4O and a molecular weight of 243.48 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide
PubChem CID13051752
Molecular FormulaC5H5Cl3N4O
Molecular Weight243.48 g/mol
Exact Mass241.95
IUPAC NameN-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide
SMILESO=CNC(n1cncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl3N4O/c6-5(7,8)4(10-3-13)12-2-9-1-11-12/h1-4H,(H,10,13)
InChIKeyOYMNGFFUZUGERO-UHFFFAOYSA-N
XLogP0.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.48
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]formamide?
The IUPAC name of N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide (CID 13051752) is N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide is O=CNC(n1cncn1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide?
The InChIKey is OYMNGFFUZUGERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3N4O/c6-5(7,8)4(10-3-13)12-2-9-1-11-12/h1-4H,(H,10,13).
What are the key properties of N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide?
N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide has a molecular weight of 243.48 g/mol, XLogP of 0.89, 3 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]formamide is sourced from PubChem (CID 13051752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).