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

C7H10F2N4O — CID 103514053

IUPAC2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(NCCCc1ncn[nH]1)C(F)F
InChIInChI=1S/C7H10F2N4O/c8-6(9)7(14)10-3-1-2-5-11-4-12-13-5/h4,6H,1-3H2,(H,10,14)(H,11,12,13)
InChIKeyJBLLGRPYJUDLFD-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.12
Rot. Bonds5

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

2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 103514053) has the molecular formula C7H10F2N4O and a molecular weight of 204.18 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID103514053
Molecular FormulaC7H10F2N4O
Molecular Weight204.18 g/mol
Exact Mass204.08
IUPAC Name2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(NCCCc1ncn[nH]1)C(F)F
InChIInChI=1S/C7H10F2N4O/c8-6(9)7(14)10-3-1-2-5-11-4-12-13-5/h4,6H,1-3H2,(H,10,14)(H,11,12,13)
InChIKeyJBLLGRPYJUDLFD-UHFFFAOYSA-N
XLogP0.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.12
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-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 103514053) is 2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is O=C(NCCCc1ncn[nH]1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is JBLLGRPYJUDLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N4O/c8-6(9)7(14)10-3-1-2-5-11-4-12-13-5/h4,6H,1-3H2,(H,10,14)(H,11,12,13).
What are the key properties of 2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 204.18 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 103514053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).