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

C10H16F3N5O2 — CID 62792644

IUPAC3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C10H16F3N5O2/c1-2-20-5-3-4-18(6-10(11,12)13)8(19)7-15-9(14)17-16-7/h2-6H2,1H3,(H3,14,15,16,17)
InChIKeyWCRNJEORGGIKDF-UHFFFAOYSA-N
MW295.26 g/mol
LogP0.82
Rot. Bonds7

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

3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62792644) has the molecular formula C10H16F3N5O2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62792644
Molecular FormulaC10H16F3N5O2
Molecular Weight295.26 g/mol
Exact Mass295.13
IUPAC Name3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C10H16F3N5O2/c1-2-20-5-3-4-18(6-10(11,12)13)8(19)7-15-9(14)17-16-7/h2-6H2,1H3,(H3,14,15,16,17)
InChIKeyWCRNJEORGGIKDF-UHFFFAOYSA-N
XLogP0.82
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (CID 62792644) is 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WCRNJEORGGIKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O2/c1-2-20-5-3-4-18(6-10(11,12)13)8(19)7-15-9(14)17-16-7/h2-6H2,1H3,(H3,14,15,16,17).
What are the key properties of 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 295.26 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62792644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).