[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate

C17H14ClN3O2 — CID 53230451

IUPAC[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(Cc2cccc(Cl)c2)nn1)c1ccccc1
InChIInChI=1S/C17H14ClN3O2/c18-15-8-4-5-13(9-15)10-21-11-16(19-20-21)12-23-17(22)14-6-2-1-3-7-14/h1-9,11H,10,12H2
InChIKeyXERUAOBIUWMZOZ-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.34
Rot. Bonds5

About [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate

[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate (PubChem CID 53230451) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
PubChem CID53230451
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(Cc2cccc(Cl)c2)nn1)c1ccccc1
InChIInChI=1S/C17H14ClN3O2/c18-15-8-4-5-13(9-15)10-21-11-16(19-20-21)12-23-17(22)14-6-2-1-3-7-14/h1-9,11H,10,12H2
InChIKeyXERUAOBIUWMZOZ-UHFFFAOYSA-N
XLogP3.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
(3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate
CID 4917938
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate
CID 155532388
3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460604
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 102497056
3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol
CID 166241879
N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193798
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate (CID 53230451) is [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate is O=C(OCc1cn(Cc2cccc(Cl)c2)nn1)c1ccccc1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate?
The InChIKey is XERUAOBIUWMZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-15-8-4-5-13(9-15)10-21-11-16(19-20-21)12-23-17(22)14-6-2-1-3-7-14/h1-9,11H,10,12H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate?
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate has a molecular weight of 327.77 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 53230451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).