phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate

C24H16N6O4 — CID 118529438

IUPACphenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1nc(-c2cccc(-c3n[nH]c(C(=O)Oc4ccccc4)n3)c2)n[nH]1
InChIInChI=1S/C24H16N6O4/c31-23(33-17-10-3-1-4-11-17)21-25-19(27-29-21)15-8-7-9-16(14-15)20-26-22(30-28-20)24(32)34-18-12-5-2-6-13-18/h1-14H,(H,25,27,29)(H,26,28,30)
InChIKeyZREZXRGAWBNGCI-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.70
Rot. Bonds6

About phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate

phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 118529438) has the molecular formula C24H16N6O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID118529438
Molecular FormulaC24H16N6O4
Molecular Weight452.43 g/mol
Exact Mass452.12
IUPAC Namephenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1nc(-c2cccc(-c3n[nH]c(C(=O)Oc4ccccc4)n3)c2)n[nH]1
InChIInChI=1S/C24H16N6O4/c31-23(33-17-10-3-1-4-11-17)21-25-19(27-29-21)15-8-7-9-16(14-15)20-26-22(30-28-20)24(32)34-18-12-5-2-6-13-18/h1-14H,(H,25,27,29)(H,26,28,30)
InChIKeyZREZXRGAWBNGCI-UHFFFAOYSA-N
XLogP3.70
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate
CID 153305203
3-[3-[2-(2,3,4-trifluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11463529
2-trimethylsilylethoxymethyl 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 142684363
ethane;3-[3-[2-(4-fluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 143049137
ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 143049124
ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate
CID 167504668
3-[3-[2-(3,5-difluorophenyl)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;ethane
CID 143049138
methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate
CID 11023597
diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate
CID 175158628
[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate
CID 118529765

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate (CID 118529438) is phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate is O=C(Oc1ccccc1)c1nc(-c2cccc(-c3n[nH]c(C(=O)Oc4ccccc4)n3)c2)n[nH]1.
What is the InChIKey of phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is ZREZXRGAWBNGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O4/c31-23(33-17-10-3-1-4-11-17)21-25-19(27-29-21)15-8-7-9-16(14-15)20-26-22(30-28-20)24(32)34-18-12-5-2-6-13-18/h1-14H,(H,25,27,29)(H,26,28,30).
What are the key properties of phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate?
phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 118529438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).