2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide

C11H12FN5O2 — CID 115459978

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide
SMILESNCc1cn(CC(=O)Nc2ccc(O)c(F)c2)nn1
InChIInChI=1S/C11H12FN5O2/c12-9-3-7(1-2-10(9)18)14-11(19)6-17-5-8(4-13)15-16-17/h1-3,5,18H,4,6,13H2,(H,14,19)
InChIKeyOAKRUUCDIOWQCW-UHFFFAOYSA-N
MW265.25 g/mol
LogP0.22
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide (PubChem CID 115459978) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide
PubChem CID115459978
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide
SMILESNCc1cn(CC(=O)Nc2ccc(O)c(F)c2)nn1
InChIInChI=1S/C11H12FN5O2/c12-9-3-7(1-2-10(9)18)14-11(19)6-17-5-8(4-13)15-16-17/h1-3,5,18H,4,6,13H2,(H,14,19)
InChIKeyOAKRUUCDIOWQCW-UHFFFAOYSA-N
XLogP0.22
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide (CID 115459978) is 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide is NCc1cn(CC(=O)Nc2ccc(O)c(F)c2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide?
The InChIKey is OAKRUUCDIOWQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c12-9-3-7(1-2-10(9)18)14-11(19)6-17-5-8(4-13)15-16-17/h1-3,5,18H,4,6,13H2,(H,14,19).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide has a molecular weight of 265.25 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(3-fluoro-4-hydroxyphenyl)acetamide is sourced from PubChem (CID 115459978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).