2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C5H5F3N4O3 — CID 69455099

IUPAC2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C3H4N4O.C2HF3O2/c4-3(8)2-1-5-7-6-2;3-2(4,5)1(6)7/h1H,(H2,4,8)(H,5,6,7);(H,6,7)
InChIKeyRCDGYNVUGFXYQF-UHFFFAOYSA-N
MW226.11 g/mol
LogP-0.46
Rot. Bonds1

About 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid

2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69455099) has the molecular formula C5H5F3N4O3 and a molecular weight of 226.11 g/mol. Its IUPAC name is 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69455099
Molecular FormulaC5H5F3N4O3
Molecular Weight226.11 g/mol
Exact Mass226.03
IUPAC Name2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C3H4N4O.C2HF3O2/c4-3(8)2-1-5-7-6-2;3-2(4,5)1(6)7/h1H,(H2,4,8)(H,5,6,7);(H,6,7)
InChIKeyRCDGYNVUGFXYQF-UHFFFAOYSA-N
XLogP-0.46
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69455099) is 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cn[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RCDGYNVUGFXYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O.C2HF3O2/c4-3(8)2-1-5-7-6-2;3-2(4,5)1(6)7/h1H,(H2,4,8)(H,5,6,7);(H,6,7).
What are the key properties of 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 226.11 g/mol, XLogP of -0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69455099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).