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

C9H14F3N5O — CID 79040792

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide
SMILESO=C(CNCC(F)(F)F)NCCCc1ncn[nH]1
InChIInChI=1S/C9H14F3N5O/c10-9(11,12)5-13-4-8(18)14-3-1-2-7-15-6-16-17-7/h6,13H,1-5H2,(H,14,18)(H,15,16,17)
InChIKeyLMDBDKLLRFFOHQ-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.01
Rot. Bonds7

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

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide (PubChem CID 79040792) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide
PubChem CID79040792
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide
SMILESO=C(CNCC(F)(F)F)NCCCc1ncn[nH]1
InChIInChI=1S/C9H14F3N5O/c10-9(11,12)5-13-4-8(18)14-3-1-2-7-15-6-16-17-7/h6,13H,1-5H2,(H,14,18)(H,15,16,17)
InChIKeyLMDBDKLLRFFOHQ-UHFFFAOYSA-N
XLogP0.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide (CID 79040792) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide is O=C(CNCC(F)(F)F)NCCCc1ncn[nH]1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide?
The InChIKey is LMDBDKLLRFFOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c10-9(11,12)5-13-4-8(18)14-3-1-2-7-15-6-16-17-7/h6,13H,1-5H2,(H,14,18)(H,15,16,17).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide has a molecular weight of 265.24 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide is sourced from PubChem (CID 79040792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).