2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

C7H9F3N4O — CID 64546522

IUPAC2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(NCCCc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)6(15)11-3-1-2-5-12-4-13-14-5/h4H,1-3H2,(H,11,15)(H,12,13,14)
InChIKeyRMLPZPXZSSSGBT-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.42
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64546522) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64546522
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC Name2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(NCCCc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)6(15)11-3-1-2-5-12-4-13-14-5/h4H,1-3H2,(H,11,15)(H,12,13,14)
InChIKeyRMLPZPXZSSSGBT-UHFFFAOYSA-N
XLogP0.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64546522) is 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is O=C(NCCCc1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is RMLPZPXZSSSGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c8-7(9,10)6(15)11-3-1-2-5-12-4-13-14-5/h4H,1-3H2,(H,11,15)(H,12,13,14).
What are the key properties of 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 222.17 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64546522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).