propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate

C25H23N3O2 — CID 2214445

IUPACpropan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2/c1-18(2)30-25(29)22-15-13-19(14-16-22)17-28-23(20-9-5-3-6-10-20)26-27-24(28)21-11-7-4-8-12-21/h3-16,18H,17H2,1-2H3
InChIKeyFUFHJCHKIOQVAV-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.23
Rot. Bonds6

About propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate

propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate (PubChem CID 2214445) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate
PubChem CID2214445
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Namepropan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2/c1-18(2)30-25(29)22-15-13-19(14-16-22)17-28-23(20-9-5-3-6-10-20)26-27-24(28)21-11-7-4-8-12-21/h3-16,18H,17H2,1-2H3
InChIKeyFUFHJCHKIOQVAV-UHFFFAOYSA-N
XLogP5.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate (CID 2214445) is propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate is CC(C)OC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate?
The InChIKey is FUFHJCHKIOQVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-18(2)30-25(29)22-15-13-19(14-16-22)17-28-23(20-9-5-3-6-10-20)26-27-24(28)21-11-7-4-8-12-21/h3-16,18H,17H2,1-2H3.
What are the key properties of propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate?
propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate has a molecular weight of 397.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate is sourced from PubChem (CID 2214445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).