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

C16H12ClN3O2 — CID 1475808

IUPAC[1-(4-chlorophenyl)triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccccc1
InChIInChI=1S/C16H12ClN3O2/c17-13-6-8-15(9-7-13)20-10-14(18-19-20)11-22-16(21)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyORUQLNZPCLWSRU-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.28
Rot. Bonds4

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

[1-(4-chlorophenyl)triazol-4-yl]methyl benzoate (PubChem CID 1475808) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)triazol-4-yl]methyl benzoate
PubChem CID1475808
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name[1-(4-chlorophenyl)triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccccc1
InChIInChI=1S/C16H12ClN3O2/c17-13-6-8-15(9-7-13)20-10-14(18-19-20)11-22-16(21)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyORUQLNZPCLWSRU-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate?
The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate (CID 1475808) is [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate is O=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccccc1.
What is the InChIKey of [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate?
The InChIKey is ORUQLNZPCLWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-13-6-8-15(9-7-13)20-10-14(18-19-20)11-22-16(21)12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate?
[1-(4-chlorophenyl)triazol-4-yl]methyl benzoate has a molecular weight of 313.74 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)triazol-4-yl]methyl benzoate is sourced from PubChem (CID 1475808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).