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

C8H11F3N4O — CID 155952017

IUPAC2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide
SMILESCn1cnc(CCCNC(=O)C(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O/c1-15-5-13-6(14-15)3-2-4-12-7(16)8(9,10)11/h5H,2-4H2,1H3,(H,12,16)
InChIKeyNUUNIOAICRDBTO-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.43
Rot. Bonds4

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

2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide (PubChem CID 155952017) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide
PubChem CID155952017
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide
SMILESCn1cnc(CCCNC(=O)C(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O/c1-15-5-13-6(14-15)3-2-4-12-7(16)8(9,10)11/h5H,2-4H2,1H3,(H,12,16)
InChIKeyNUUNIOAICRDBTO-UHFFFAOYSA-N
XLogP0.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.43
H-Bond Donors ≤ 51
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 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide (CID 155952017) is 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide is Cn1cnc(CCCNC(=O)C(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide?
The InChIKey is NUUNIOAICRDBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c1-15-5-13-6(14-15)3-2-4-12-7(16)8(9,10)11/h5H,2-4H2,1H3,(H,12,16).
What are the key properties of 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide?
2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide has a molecular weight of 236.20 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide is sourced from PubChem (CID 155952017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).