N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide

C9H9F3N4O — CID 56969094

IUPACN-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESC#Cc1cn(CCCNC(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H9F3N4O/c1-2-7-6-16(15-14-7)5-3-4-13-8(17)9(10,11)12/h1,6H,3-5H2,(H,13,17)
InChIKeyIIZGAHMRMPBNOP-UHFFFAOYSA-N
MW246.19 g/mol
LogP0.33
Rot. Bonds4

About N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide

N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 56969094) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID56969094
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC NameN-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESC#Cc1cn(CCCNC(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H9F3N4O/c1-2-7-6-16(15-14-7)5-3-4-13-8(17)9(10,11)12/h1,6H,3-5H2,(H,13,17)
InChIKeyIIZGAHMRMPBNOP-UHFFFAOYSA-N
XLogP0.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 56969094) is N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide is C#Cc1cn(CCCNC(=O)C(F)(F)F)nn1.
What is the InChIKey of N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is IIZGAHMRMPBNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c1-2-7-6-16(15-14-7)5-3-4-13-8(17)9(10,11)12/h1,6H,3-5H2,(H,13,17).
What are the key properties of N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 246.19 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethynyltriazol-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 56969094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).