methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate

C22H17N3O2 — CID 162659087

IUPACmethyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3cccc(-c4ccccc4)c3)nn2)cc1
InChIInChI=1S/C22H17N3O2/c1-27-22(26)18-12-10-17(11-13-18)21-15-25(24-23-21)20-9-5-8-19(14-20)16-6-3-2-4-7-16/h2-15H,1H3
InChIKeyBLLSOTGHAVNDGF-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.39
Rot. Bonds4

About methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate

methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate (PubChem CID 162659087) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
PubChem CID162659087
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Namemethyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3cccc(-c4ccccc4)c3)nn2)cc1
InChIInChI=1S/C22H17N3O2/c1-27-22(26)18-12-10-17(11-13-18)21-15-25(24-23-21)20-9-5-8-19(14-20)16-6-3-2-4-7-16/h2-15H,1H3
InChIKeyBLLSOTGHAVNDGF-UHFFFAOYSA-N
XLogP4.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 175948854
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
methyl 2-phenylazulene-6-carboxylate
CID 23257786
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
4-[1-(3-methoxyphenyl)triazol-4-yl]phenol
CID 156521583
3-[4-[4-(2,3-dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834078
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
1-(3-methylphenyl)-4-(4-methylphenyl)triazole
CID 153378101
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
CID 139392155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate?
The IUPAC name of methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate (CID 162659087) is methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate is COC(=O)c1ccc(-c2cn(-c3cccc(-c4ccccc4)c3)nn2)cc1.
What is the InChIKey of methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate?
The InChIKey is BLLSOTGHAVNDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-27-22(26)18-12-10-17(11-13-18)21-15-25(24-23-21)20-9-5-8-19(14-20)16-6-3-2-4-7-16/h2-15H,1H3.
What are the key properties of methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate?
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate has a molecular weight of 355.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate is sourced from PubChem (CID 162659087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).