[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate

C20H19N3O3 — CID 25476452

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate
SMILESCc1ccc(C)c(C(=O)[C@@H](C)OC(=O)c2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C20H19N3O3/c1-13-9-10-14(2)17(11-13)19(24)15(3)26-20(25)18-12-21-23(22-18)16-7-5-4-6-8-16/h4-12,15H,1-3H3/t15-/m1/s1
InChIKeyPBPVCTVWWKENKS-OAHLLOKOSA-N
MW349.39 g/mol
LogP3.31
Rot. Bonds5

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate (PubChem CID 25476452) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate
PubChem CID25476452
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate
SMILESCc1ccc(C)c(C(=O)[C@@H](C)OC(=O)c2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C20H19N3O3/c1-13-9-10-14(2)17(11-13)19(24)15(3)26-20(25)18-12-21-23(22-18)16-7-5-4-6-8-16/h4-12,15H,1-3H3/t15-/m1/s1
InChIKeyPBPVCTVWWKENKS-OAHLLOKOSA-N
XLogP3.31
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate (CID 25476452) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate is Cc1ccc(C)c(C(=O)[C@@H](C)OC(=O)c2cnn(-c3ccccc3)n2)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate?
The InChIKey is PBPVCTVWWKENKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-9-10-14(2)17(11-13)19(24)15(3)26-20(25)18-12-21-23(22-18)16-7-5-4-6-8-16/h4-12,15H,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 25476452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).