2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide

C9H14F3N5O — CID 80682488

IUPAC2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1cnc(CCNCC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N5O/c1-17-6-15-7(16-17)2-3-13-4-8(18)14-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,18)
InChIKeyLBWTUZQYCLNQOD-UHFFFAOYSA-N
MW265.24 g/mol
LogP-0.37
Rot. Bonds6

About 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 80682488) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID80682488
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC Name2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1cnc(CCNCC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N5O/c1-17-6-15-7(16-17)2-3-13-4-8(18)14-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,18)
InChIKeyLBWTUZQYCLNQOD-UHFFFAOYSA-N
XLogP-0.37
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 5-0.37
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 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 80682488) is 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide is Cn1cnc(CCNCC(=O)NCC(F)(F)F)n1.
What is the InChIKey of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LBWTUZQYCLNQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c1-17-6-15-7(16-17)2-3-13-4-8(18)14-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,18).
What are the key properties of 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 265.24 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 80682488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).