5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide

C6H7F3N4O2 — CID 82721727

IUPAC5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NOCC(F)(F)F)n[nH]1
InChIInChI=1S/C6H7F3N4O2/c1-3-10-4(12-11-3)5(14)13-15-2-6(7,8)9/h2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyHQEQTQGZGGJOTC-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.34
Rot. Bonds3

About 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide

5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 82721727) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide
PubChem CID82721727
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NOCC(F)(F)F)n[nH]1
InChIInChI=1S/C6H7F3N4O2/c1-3-10-4(12-11-3)5(14)13-15-2-6(7,8)9/h2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyHQEQTQGZGGJOTC-UHFFFAOYSA-N
XLogP0.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide (CID 82721727) is 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NOCC(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HQEQTQGZGGJOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c1-3-10-4(12-11-3)5(14)13-15-2-6(7,8)9/h2H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide?
5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 224.14 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 82721727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).