[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate

C17H14FN3O2 — CID 53342585

IUPAC[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1
InChIInChI=1S/C17H14FN3O2/c18-15-8-6-13(7-9-15)10-21-11-16(19-20-21)12-23-17(22)14-4-2-1-3-5-14/h1-9,11H,10,12H2
InChIKeyRIOHCKUJHQJDQN-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.82
Rot. Bonds5

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

[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate (PubChem CID 53342585) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate
PubChem CID53342585
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1
InChIInChI=1S/C17H14FN3O2/c18-15-8-6-13(7-9-15)10-21-11-16(19-20-21)12-23-17(22)14-4-2-1-3-5-14/h1-9,11H,10,12H2
InChIKeyRIOHCKUJHQJDQN-UHFFFAOYSA-N
XLogP2.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1475808
CID 1475808
CID 1478608
CID 1478608
CID 46902710
CID 46902710
CID 168286552
CID 168286552
CID 16745949
CID 16745949
CID 24789336
CID 24789336
CID 1475820
CID 1475820
CID 16745952
CID 16745952
CID 46902502
CID 46902502
CID 46902511
CID 46902511
CID 46902578
CID 46902578
CID 46902600
CID 46902600

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate (CID 53342585) is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate is O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate?
The InChIKey is RIOHCKUJHQJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c18-15-8-6-13(7-9-15)10-21-11-16(19-20-21)12-23-17(22)14-4-2-1-3-5-14/h1-9,11H,10,12H2.
What are the key properties of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate?
[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate has a molecular weight of 311.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 53342585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).