2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide

C9H14F3N5O — CID 113327461

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESNCc1cn(CC(=O)NCCCC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N5O/c10-9(11,12)2-1-3-14-8(18)6-17-5-7(4-13)15-16-17/h5H,1-4,6,13H2,(H,14,18)
InChIKeyKFKBCOSTQSIDGA-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.20
Rot. Bonds6

About 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide (PubChem CID 113327461) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide
PubChem CID113327461
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESNCc1cn(CC(=O)NCCCC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N5O/c10-9(11,12)2-1-3-14-8(18)6-17-5-7(4-13)15-16-17/h5H,1-4,6,13H2,(H,14,18)
InChIKeyKFKBCOSTQSIDGA-UHFFFAOYSA-N
XLogP0.20
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.20
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-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide (CID 113327461) is 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide is NCc1cn(CC(=O)NCCCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide?
The InChIKey is KFKBCOSTQSIDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c10-9(11,12)2-1-3-14-8(18)6-17-5-7(4-13)15-16-17/h5H,1-4,6,13H2,(H,14,18).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide has a molecular weight of 265.24 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(4,4,4-trifluorobutyl)acetamide is sourced from PubChem (CID 113327461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).