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

C5H6F3N5O2 — CID 82721215

IUPAC3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NOCC(F)(F)F)n1
InChIInChI=1S/C5H6F3N5O2/c6-5(7,8)1-15-13-3(14)2-10-4(9)12-11-2/h1H2,(H,13,14)(H3,9,10,11,12)
InChIKeyMDAFTDOXAUCSRS-UHFFFAOYSA-N
MW225.13 g/mol
LogP-0.39
Rot. Bonds3

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

3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 82721215) has the molecular formula C5H6F3N5O2 and a molecular weight of 225.13 g/mol. Its IUPAC name is 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide
PubChem CID82721215
Molecular FormulaC5H6F3N5O2
Molecular Weight225.13 g/mol
Exact Mass225.05
IUPAC Name3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NOCC(F)(F)F)n1
InChIInChI=1S/C5H6F3N5O2/c6-5(7,8)1-15-13-3(14)2-10-4(9)12-11-2/h1H2,(H,13,14)(H3,9,10,11,12)
InChIKeyMDAFTDOXAUCSRS-UHFFFAOYSA-N
XLogP-0.39
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide (CID 82721215) is 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NOCC(F)(F)F)n1.
What is the InChIKey of 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MDAFTDOXAUCSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N5O2/c6-5(7,8)1-15-13-3(14)2-10-4(9)12-11-2/h1H2,(H,13,14)(H3,9,10,11,12).
What are the key properties of 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 225.13 g/mol, XLogP of -0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 82721215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).