2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide

C9H14F3N5O — CID 113412712

IUPAC2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CNCCCn1ccnn1)NCC(F)(F)F
InChIInChI=1S/C9H14F3N5O/c10-9(11,12)7-14-8(18)6-13-2-1-4-17-5-3-15-16-17/h3,5,13H,1-2,4,6-7H2,(H,14,18)
InChIKeyHLDKOTCPEMRXOW-UHFFFAOYSA-N
MW265.24 g/mol
LogP-0.06
Rot. Bonds7

About 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 113412712) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID113412712
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC Name2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CNCCCn1ccnn1)NCC(F)(F)F
InChIInChI=1S/C9H14F3N5O/c10-9(11,12)7-14-8(18)6-13-2-1-4-17-5-3-15-16-17/h3,5,13H,1-2,4,6-7H2,(H,14,18)
InChIKeyHLDKOTCPEMRXOW-UHFFFAOYSA-N
XLogP-0.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 5-0.06
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

2-azepan-1-yl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide
CID 91790947
4,4,4-trifluoro-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]butanamide
CID 122560590
2,2-difluoro-N-[2-(triazol-1-yl)ethyl]acetamide
CID 103516019
2,2-difluoro-N-[3-(triazol-1-yl)propyl]acetamide
CID 103516020
2-(triazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103755769
N-(3,3-difluoro-2-hydroxypropyl)-2-(triazol-1-yl)acetamide
CID 103770287
2-[2-(triazol-1-yl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104096657
2,2,3,3-tetrafluoro-N-[2-(triazol-1-yl)ethyl]propanamide
CID 104099732
2,2,2-trifluoro-N-[2-(triazol-1-yl)ethyl]acetamide
CID 104100661
2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104439227
3,3,3-trifluoro-N-[3-(triazol-1-yl)propyl]propan-1-amine
CID 104444865
4,4,4-trifluoro-N-[3-(triazol-1-yl)propyl]butan-1-amine
CID 104444886

Frequently Asked Questions

What is the IUPAC name of 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 113412712) is 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CNCCCn1ccnn1)NCC(F)(F)F.
What is the InChIKey of 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HLDKOTCPEMRXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c10-9(11,12)7-14-8(18)6-13-2-1-4-17-5-3-15-16-17/h3,5,13H,1-2,4,6-7H2,(H,14,18).
What are the key properties of 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 265.24 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(triazol-1-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 113412712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).