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

C5H6F2N4O — CID 103514031

IUPAC2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(NCc1ncn[nH]1)C(F)F
InChIInChI=1S/C5H6F2N4O/c6-4(7)5(12)8-1-3-9-2-10-11-3/h2,4H,1H2,(H,8,12)(H,9,10,11)
InChIKeyMAFUFIVFEGSQSG-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.31
Rot. Bonds3

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

2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 103514031) has the molecular formula C5H6F2N4O and a molecular weight of 176.13 g/mol. Its IUPAC name is 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID103514031
Molecular FormulaC5H6F2N4O
Molecular Weight176.13 g/mol
Exact Mass176.05
IUPAC Name2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(NCc1ncn[nH]1)C(F)F
InChIInChI=1S/C5H6F2N4O/c6-4(7)5(12)8-1-3-9-2-10-11-3/h2,4H,1H2,(H,8,12)(H,9,10,11)
InChIKeyMAFUFIVFEGSQSG-UHFFFAOYSA-N
XLogP-0.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 103514031) is 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is O=C(NCc1ncn[nH]1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is MAFUFIVFEGSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O/c6-4(7)5(12)8-1-3-9-2-10-11-3/h2,4H,1H2,(H,8,12)(H,9,10,11).
What are the key properties of 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 176.13 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 103514031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).