diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate

C22H15N3O4 — CID 175158628

IUPACdiphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate
SMILESO=C(Oc1ccccc1)c1cc(C(=O)Oc2ccccc2)cc(-c2cn[nH]n2)c1
InChIInChI=1S/C22H15N3O4/c26-21(28-18-7-3-1-4-8-18)16-11-15(20-14-23-25-24-20)12-17(13-16)22(27)29-19-9-5-2-6-10-19/h1-14H,(H,23,24,25)
InChIKeyPYKHVCSDRXQQPD-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.91
Rot. Bonds5

About diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate

diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate (PubChem CID 175158628) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate
PubChem CID175158628
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Namediphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate
SMILESO=C(Oc1ccccc1)c1cc(C(=O)Oc2ccccc2)cc(-c2cn[nH]n2)c1
InChIInChI=1S/C22H15N3O4/c26-21(28-18-7-3-1-4-8-18)16-11-15(20-14-23-25-24-20)12-17(13-16)22(27)29-19-9-5-2-6-10-19/h1-14H,(H,23,24,25)
InChIKeyPYKHVCSDRXQQPD-UHFFFAOYSA-N
XLogP3.91
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
CID 126638838
tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate
CID 126638828
[3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate
CID 143400180
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
[3-(2H-triazol-4-yl)phenyl]carbamic acid
CID 69051190
methyl 2-phenylmethoxy-5-(2H-triazol-4-yl)pyridine-3-carboxylate
CID 118167810
2H-benzotriazol-5-yl benzoate
CID 20670774
phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate
CID 22947508
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 118529438

Frequently Asked Questions

What is the IUPAC name of diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate?
The IUPAC name of diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate (CID 175158628) is diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate is O=C(Oc1ccccc1)c1cc(C(=O)Oc2ccccc2)cc(-c2cn[nH]n2)c1.
What is the InChIKey of diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate?
The InChIKey is PYKHVCSDRXQQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-21(28-18-7-3-1-4-8-18)16-11-15(20-14-23-25-24-20)12-17(13-16)22(27)29-19-9-5-2-6-10-19/h1-14H,(H,23,24,25).
What are the key properties of diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate?
diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate has a molecular weight of 385.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 175158628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).