methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate

C27H23N7O4 — CID 102529131

IUPACmethyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccc(C(=O)OC)cc5)nn4)n3)nn2)cc1
InChIInChI=1S/C27H23N7O4/c1-37-26(35)20-10-6-18(7-11-20)14-33-16-24(29-31-33)22-4-3-5-23(28-22)25-17-34(32-30-25)15-19-8-12-21(13-9-19)27(36)38-2/h3-13,16-17H,14-15H2,1-2H3
InChIKeyFZONKBJYRUIWPR-UHFFFAOYSA-N
MW509.53 g/mol
LogP3.27
Rot. Bonds8

About methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate

methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate (PubChem CID 102529131) has the molecular formula C27H23N7O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate
PubChem CID102529131
Molecular FormulaC27H23N7O4
Molecular Weight509.53 g/mol
Exact Mass509.18
IUPAC Namemethyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccc(C(=O)OC)cc5)nn4)n3)nn2)cc1
InChIInChI=1S/C27H23N7O4/c1-37-26(35)20-10-6-18(7-11-20)14-33-16-24(29-31-33)22-4-3-5-23(28-22)25-17-34(32-30-25)15-19-8-12-21(13-9-19)27(36)38-2/h3-13,16-17H,14-15H2,1-2H3
InChIKeyFZONKBJYRUIWPR-UHFFFAOYSA-N
XLogP3.27
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
Ethyl 4-[1-(pyridin-2-ylmethyl)indazol-3-yl]benzoate
CID 44451921
isopropyl 4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484871
Methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
Methyl 4-[1-[4-oxo-4-(4-phenylanilino)butyl]triazol-4-yl]benzoate
CID 168278424
2-(Difluoromethyl)-5-[4-[[4-(6-fluoro-2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722232
(5-(1-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)methanamine
CID 162722245
1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 162722279
2-(Difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722323
1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 162722487

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate (CID 102529131) is methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3cccc(-c4cn(Cc5ccc(C(=O)OC)cc5)nn4)n3)nn2)cc1.
What is the InChIKey of methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate?
The InChIKey is FZONKBJYRUIWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O4/c1-37-26(35)20-10-6-18(7-11-20)14-33-16-24(29-31-33)22-4-3-5-23(28-22)25-17-34(32-30-25)15-19-8-12-21(13-9-19)27(36)38-2/h3-13,16-17H,14-15H2,1-2H3.
What are the key properties of methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate?
methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate has a molecular weight of 509.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[6-[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 102529131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).