2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone

C17H14ClN3O2 — CID 137346177

IUPAC2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone
SMILESO=C(Cn1cc(COc2ccc(Cl)cc2)nn1)c1ccccc1
InChIInChI=1S/C17H14ClN3O2/c18-14-6-8-16(9-7-14)23-12-15-10-21(20-19-15)11-17(22)13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeySLKCXFLXUPGQNR-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.39
Rot. Bonds6

About 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone

2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone (PubChem CID 137346177) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone
PubChem CID137346177
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone
SMILESO=C(Cn1cc(COc2ccc(Cl)cc2)nn1)c1ccccc1
InChIInChI=1S/C17H14ClN3O2/c18-14-6-8-16(9-7-14)23-12-15-10-21(20-19-15)11-17(22)13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeySLKCXFLXUPGQNR-UHFFFAOYSA-N
XLogP3.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone (CID 137346177) is 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone is O=C(Cn1cc(COc2ccc(Cl)cc2)nn1)c1ccccc1.
What is the InChIKey of 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone?
The InChIKey is SLKCXFLXUPGQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-14-6-8-16(9-7-14)23-12-15-10-21(20-19-15)11-17(22)13-4-2-1-3-5-13/h1-10H,11-12H2.
What are the key properties of 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone?
2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone has a molecular weight of 327.77 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 137346177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).