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

C23H18N4O3 — CID 174528602

IUPACmethyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2-c2cccc(-n3ncnc3C(N)=O)c2)cc1
InChIInChI=1S/C23H18N4O3/c1-30-23(29)16-11-9-15(10-12-16)19-7-2-3-8-20(19)17-5-4-6-18(13-17)27-22(21(24)28)25-14-26-27/h2-14H,1H3,(H2,24,28)
InChIKeyPGPBNYPEEFOFRD-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.49
Rot. Bonds5

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

methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate (PubChem CID 174528602) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate
PubChem CID174528602
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Namemethyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2-c2cccc(-n3ncnc3C(N)=O)c2)cc1
InChIInChI=1S/C23H18N4O3/c1-30-23(29)16-11-9-15(10-12-16)19-7-2-3-8-20(19)17-5-4-6-18(13-17)27-22(21(24)28)25-14-26-27/h2-14H,1H3,(H2,24,28)
InChIKeyPGPBNYPEEFOFRD-UHFFFAOYSA-N
XLogP3.49
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate
CID 1364759
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
methyl 2-phenylazulene-6-carboxylate
CID 23257786
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(5-oxo-6-propan-2-yl-8H-[1,2,4]triazolo[1,5-a]pyridin-7-yl)benzoate
CID 158947812
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
methyl 4-[2-(2-aminoethyl)phenyl]benzoate
CID 1393592
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
methyl 4-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-phenylphenyl]benzoate
CID 145432730
methyl 4-[2-(3-aminopropoxy)phenyl]benzoate
CID 170456514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate?
The IUPAC name of methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate (CID 174528602) is methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccccc2-c2cccc(-n3ncnc3C(N)=O)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate?
The InChIKey is PGPBNYPEEFOFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-30-23(29)16-11-9-15(10-12-16)19-7-2-3-8-20(19)17-5-4-6-18(13-17)27-22(21(24)28)25-14-26-27/h2-14H,1H3,(H2,24,28).
What are the key properties of methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate?
methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate has a molecular weight of 398.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(5-carbamoyl-1,2,4-triazol-1-yl)phenyl]phenyl]benzoate is sourced from PubChem (CID 174528602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).