2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide

C8H12F3N5O2 — CID 55261639

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
SMILESNc1ncn(CC(=O)NCCOCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N5O2/c9-8(10,11)4-18-2-1-13-6(17)3-16-5-14-7(12)15-16/h5H,1-4H2,(H2,12,15)(H,13,17)
InChIKeyAVIBONFLUVQKFL-UHFFFAOYSA-N
MW267.21 g/mol
LogP-0.44
Rot. Bonds6

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide (PubChem CID 55261639) has the molecular formula C8H12F3N5O2 and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
PubChem CID55261639
Molecular FormulaC8H12F3N5O2
Molecular Weight267.21 g/mol
Exact Mass267.09
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
SMILESNc1ncn(CC(=O)NCCOCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N5O2/c9-8(10,11)4-18-2-1-13-6(17)3-16-5-14-7(12)15-16/h5H,1-4H2,(H2,12,15)(H,13,17)
InChIKeyAVIBONFLUVQKFL-UHFFFAOYSA-N
XLogP-0.44
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide (CID 55261639) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide is Nc1ncn(CC(=O)NCCOCC(F)(F)F)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The InChIKey is AVIBONFLUVQKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O2/c9-8(10,11)4-18-2-1-13-6(17)3-16-5-14-7(12)15-16/h5H,1-4H2,(H2,12,15)(H,13,17).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide has a molecular weight of 267.21 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide is sourced from PubChem (CID 55261639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).