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

C13H15ClN4O3 — CID 94946248

IUPAC2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nnc(CO)c1COc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4O3/c1-15-13(20)6-18-12(11(7-19)16-17-18)8-21-10-4-2-9(14)3-5-10/h2-5,19H,6-8H2,1H3,(H,15,20)
InChIKeyHSKACBWXWKIXIR-UHFFFAOYSA-N
MW310.74 g/mol
LogP0.75
Rot. Bonds6

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

2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide (PubChem CID 94946248) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
PubChem CID94946248
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nnc(CO)c1COc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4O3/c1-15-13(20)6-18-12(11(7-19)16-17-18)8-21-10-4-2-9(14)3-5-10/h2-5,19H,6-8H2,1H3,(H,15,20)
InChIKeyHSKACBWXWKIXIR-UHFFFAOYSA-N
XLogP0.75
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
CID 155813936
[5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
CID 82210887
2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 82211268
2-[4-(hydroxymethyl)-5-(2-methylpropyl)triazol-1-yl]-N-methylacetamide
CID 82211248
2-[4-(hydroxymethyl)-5-[(4-methylphenoxy)methyl]triazol-1-yl]ethanol
CID 82210031
methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103105508
3-[5-[(4-ethoxyphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946321
[5-[(4-ethoxyphenoxy)methyl]-1-(2-methylpropyl)triazol-4-yl]methanol
CID 82208710
[1-[2-(4-chlorophenoxy)ethyl]-5-methyltriazol-4-yl]methanol
CID 82209227
[5-[(3-methoxyphenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210785
[5-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanol
CID 94944971
2-[5-(4-chlorophenyl)tetrazol-1-yl]-N-methylacetamide
CID 9421680

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide (CID 94946248) is 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide is CNC(=O)Cn1nnc(CO)c1COc1ccc(Cl)cc1.
What is the InChIKey of 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The InChIKey is HSKACBWXWKIXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-15-13(20)6-18-12(11(7-19)16-17-18)8-21-10-4-2-9(14)3-5-10/h2-5,19H,6-8H2,1H3,(H,15,20).
What are the key properties of 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide has a molecular weight of 310.74 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 94946248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).