phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate

C29H21N3O4 — CID 154425168

IUPACphenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate
SMILESCn1c(-c2ccc(C(=O)Oc3ccccc3)cc2)nnc1-c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C29H21N3O4/c1-32-26(20-12-16-22(17-13-20)28(33)35-24-8-4-2-5-9-24)30-31-27(32)21-14-18-23(19-15-21)29(34)36-25-10-6-3-7-11-25/h2-19H,1H3
InChIKeyRUXUZNZKBFFTLI-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.59
Rot. Bonds6

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

phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate (PubChem CID 154425168) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate.

Molecular Properties

Compound Namephenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate
PubChem CID154425168
Molecular FormulaC29H21N3O4
Molecular Weight475.50 g/mol
Exact Mass475.15
IUPAC Namephenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate
SMILESCn1c(-c2ccc(C(=O)Oc3ccccc3)cc2)nnc1-c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C29H21N3O4/c1-32-26(20-12-16-22(17-13-20)28(33)35-24-8-4-2-5-9-24)30-31-27(32)21-14-18-23(19-15-21)29(34)36-25-10-6-3-7-11-25/h2-19H,1H3
InChIKeyRUXUZNZKBFFTLI-UHFFFAOYSA-N
XLogP5.59
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
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CID 23178776

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate?
The IUPAC name of phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate (CID 154425168) is phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate.
What is the SMILES notation for phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate?
The canonical SMILES for phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate is Cn1c(-c2ccc(C(=O)Oc3ccccc3)cc2)nnc1-c1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate?
The InChIKey is RUXUZNZKBFFTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O4/c1-32-26(20-12-16-22(17-13-20)28(33)35-24-8-4-2-5-9-24)30-31-27(32)21-14-18-23(19-15-21)29(34)36-25-10-6-3-7-11-25/h2-19H,1H3.
What are the key properties of phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate?
phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate has a molecular weight of 475.50 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate is sourced from PubChem (CID 154425168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).