4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide

C5H4Cl3N5O — CID 101135403

IUPAC4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide
SMILESNC(=O)c1nc(N)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C5H4Cl3N5O/c6-5(7,8)3-11-2(1(9)14)12-4(10)13-3/h(H2,9,14)(H2,10,11,12,13)
InChIKeyKQGQBVHYJYBKMM-UHFFFAOYSA-N
MW256.48 g/mol
LogP0.38
Rot. Bonds1

About 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide

4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide (PubChem CID 101135403) has the molecular formula C5H4Cl3N5O and a molecular weight of 256.48 g/mol. Its IUPAC name is 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide
PubChem CID101135403
Molecular FormulaC5H4Cl3N5O
Molecular Weight256.48 g/mol
Exact Mass254.95
IUPAC Name4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide
SMILESNC(=O)c1nc(N)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C5H4Cl3N5O/c6-5(7,8)3-11-2(1(9)14)12-4(10)13-3/h(H2,9,14)(H2,10,11,12,13)
InChIKeyKQGQBVHYJYBKMM-UHFFFAOYSA-N
XLogP0.38
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Triazine-2,4,6-tricarboxamide
CID 31854
6-Amino-1,3,5-triazine-2,4-dicarboxamide
CID 67444323
4,6-Diamino-1,3,5-triazine-2-carboxamide
CID 67444326
4,6-Dichloro-1,3,5-triazine-2-carboxamide
CID 71440777
4-Methyl-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide
CID 35174

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide (CID 101135403) is 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide is NC(=O)c1nc(N)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide?
The InChIKey is KQGQBVHYJYBKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl3N5O/c6-5(7,8)3-11-2(1(9)14)12-4(10)13-3/h(H2,9,14)(H2,10,11,12,13).
What are the key properties of 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide?
4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 256.48 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 101135403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).