2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C6H7F3N4O — CID 64511478

IUPAC2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3N4O/c1-13(5(14)6(7,8)9)2-4-10-3-11-12-4/h3H,2H2,1H3,(H,10,11,12)
InChIKeyPEQSIBSPOAQTDJ-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.33
Rot. Bonds2

About 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 64511478) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID64511478
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3N4O/c1-13(5(14)6(7,8)9)2-4-10-3-11-12-4/h3H,2H2,1H3,(H,10,11,12)
InChIKeyPEQSIBSPOAQTDJ-UHFFFAOYSA-N
XLogP0.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 64511478) is 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is CN(Cc1ncn[nH]1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is PEQSIBSPOAQTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c1-13(5(14)6(7,8)9)2-4-10-3-11-12-4/h3H,2H2,1H3,(H,10,11,12).
What are the key properties of 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 208.14 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 64511478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).