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

C10H16F3N5O — CID 66192769

IUPAC2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCNCc1cn(CC(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C10H16F3N5O/c1-2-3-14-4-8-5-18(17-16-8)6-9(19)15-7-10(11,12)13/h5,14H,2-4,6-7H2,1H3,(H,15,19)
InChIKeyVDQAFEDPWBDPEX-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.46
Rot. Bonds7

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

2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66192769) has the molecular formula C10H16F3N5O and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66192769
Molecular FormulaC10H16F3N5O
Molecular Weight279.27 g/mol
Exact Mass279.13
IUPAC Name2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCNCc1cn(CC(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C10H16F3N5O/c1-2-3-14-4-8-5-18(17-16-8)6-9(19)15-7-10(11,12)13/h5,14H,2-4,6-7H2,1H3,(H,15,19)
InChIKeyVDQAFEDPWBDPEX-UHFFFAOYSA-N
XLogP0.46
TPSA71.84 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 ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 66192769) is 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CCCNCc1cn(CC(=O)NCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VDQAFEDPWBDPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O/c1-2-3-14-4-8-5-18(17-16-8)6-9(19)15-7-10(11,12)13/h5,14H,2-4,6-7H2,1H3,(H,15,19).
What are the key properties of 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 279.27 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(propylaminomethyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66192769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).