N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide

C5H6Cl3N5O — CID 170458397

IUPACN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide
SMILESNc1ncnn1C(NC=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3N5O/c6-5(7,8)3(11-2-14)13-4(9)10-1-12-13/h1-3H,(H,11,14)(H2,9,10,12)
InChIKeyYCOOJAHAXPBYLO-UHFFFAOYSA-N
MW258.50 g/mol
LogP0.48
Rot. Bonds3

About N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide

N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide (PubChem CID 170458397) has the molecular formula C5H6Cl3N5O and a molecular weight of 258.50 g/mol. Its IUPAC name is N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide.

Molecular Properties

Compound NameN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide
PubChem CID170458397
Molecular FormulaC5H6Cl3N5O
Molecular Weight258.50 g/mol
Exact Mass256.96
IUPAC NameN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide
SMILESNc1ncnn1C(NC=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3N5O/c6-5(7,8)3(11-2-14)13-4(9)10-1-12-13/h1-3H,(H,11,14)(H2,9,10,12)
InChIKeyYCOOJAHAXPBYLO-UHFFFAOYSA-N
XLogP0.48
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide?
The IUPAC name of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide (CID 170458397) is N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide.
What is the SMILES notation for N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide?
The canonical SMILES for N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide is Nc1ncnn1C(NC=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide?
The InChIKey is YCOOJAHAXPBYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3N5O/c6-5(7,8)3(11-2-14)13-4(9)10-1-12-13/h1-3H,(H,11,14)(H2,9,10,12).
What are the key properties of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide?
N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide has a molecular weight of 258.50 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]formamide is sourced from PubChem (CID 170458397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).