2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide

C13H15FN4O2 — CID 82211268

IUPAC2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nnc(CO)c1Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN4O2/c1-15-13(20)7-18-12(11(8-19)16-17-18)6-9-2-4-10(14)5-3-9/h2-5,19H,6-8H2,1H3,(H,15,20)
InChIKeyYCRKCUQTNSASGG-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.25
Rot. Bonds5

About 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide

2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide (PubChem CID 82211268) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
PubChem CID82211268
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nnc(CO)c1Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN4O2/c1-15-13(20)7-18-12(11(8-19)16-17-18)6-9-2-4-10(14)5-3-9/h2-5,19H,6-8H2,1H3,(H,15,20)
InChIKeyYCRKCUQTNSASGG-UHFFFAOYSA-N
XLogP0.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(4-fluorophenyl)methyl]-1-propyltriazol-4-yl]methanol
CID 82204986
[5-[(4-fluorophenyl)methyl]-1-pentyltriazol-4-yl]methanol
CID 82205720
2-[4-(hydroxymethyl)-5-(2-methylpropyl)triazol-1-yl]-N-methylacetamide
CID 82211248
[5-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methanol
CID 82211092
2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 94946248
2-[4-(hydroxymethyl)-5-[(E)-2-phenylethenyl]triazol-1-yl]-N-methylacetamide
CID 82211292
[5-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)triazol-4-yl]methanol
CID 82208301
2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide
CID 82211365
(5-benzyl-1-butyltriazol-4-yl)methanol
CID 82205364
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
[1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)triazol-4-yl]methanol
CID 94943302
[5-benzyl-1-(3-phenylpropyl)triazol-4-yl]methanol
CID 94944856

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide (CID 82211268) is 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide is CNC(=O)Cn1nnc(CO)c1Cc1ccc(F)cc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The InChIKey is YCRKCUQTNSASGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-15-13(20)7-18-12(11(8-19)16-17-18)6-9-2-4-10(14)5-3-9/h2-5,19H,6-8H2,1H3,(H,15,20).
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide has a molecular weight of 278.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 82211268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).