2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C10H16F3N5O — CID 106209201

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNCCCCc1cn(CC(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C10H16F3N5O/c11-10(12,13)7-15-9(19)6-18-5-8(16-17-18)3-1-2-4-14/h5H,1-4,6-7,14H2,(H,15,19)
InChIKeyJTXFDNQMADHKQV-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.24
Rot. Bonds7

About 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 106209201) has the molecular formula C10H16F3N5O and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID106209201
Molecular FormulaC10H16F3N5O
Molecular Weight279.27 g/mol
Exact Mass279.13
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNCCCCc1cn(CC(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C10H16F3N5O/c11-10(12,13)7-15-9(19)6-18-5-8(16-17-18)3-1-2-4-14/h5H,1-4,6-7,14H2,(H,15,19)
InChIKeyJTXFDNQMADHKQV-UHFFFAOYSA-N
XLogP0.24
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

YU-Mono-GK-DP
CID 16129555
YU-Mono-GR-DP
CID 16129540
YU-Mono-KI-DP
CID 16129542
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CID 70684402
2-(4-Pentyltriazol-1-yl)acetamide
CID 70692869
2-[3-[1-[(1S)-2-keto-1-methyl-2-piperazino-ethyl]triazol-4-yl]propyl]guanidine;hydrochloride
CID 16066497
2-[3-[1-(2-Oxo-2-piperazin-1-ylethyl)triazol-4-yl]propyl]guanidine
CID 16066577
2-[4-(4-Aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone
CID 16066622
(2S)-6-amino-2-(4-butyltriazol-1-yl)-1-piperazino-hexan-1-one;hydrochloride
CID 16066587
2-(4-Cyclopropyltriazol-1-yl)-1-(3,5-dimethylpiperazin-1-yl)ethanone
CID 121575885
2-[4-(3-Fluoropropyl)triazol-1-yl]acetamide
CID 70304467
N-[2-(diethylamino)ethyl]-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)triazol-1-yl]acetamide
CID 89998451

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 106209201) is 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is NCCCCc1cn(CC(=O)NCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JTXFDNQMADHKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O/c11-10(12,13)7-15-9(19)6-18-5-8(16-17-18)3-1-2-4-14/h5H,1-4,6-7,14H2,(H,15,19).
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 279.27 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 106209201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).