methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate

C23H21N3O5 — CID 135341194

IUPACmethyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc(-c3ccc(C)o3)n2-c2c(OC)cccc2OC)c1
InChIInChI=1S/C23H21N3O5/c1-14-11-12-19(31-14)22-25-24-21(15-7-5-8-16(13-15)23(27)30-4)26(22)20-17(28-2)9-6-10-18(20)29-3/h5-13H,1-4H3
InChIKeyWDLHMLVTEQBPRC-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.31
Rot. Bonds6

About methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate

methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate (PubChem CID 135341194) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate
PubChem CID135341194
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Namemethyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc(-c3ccc(C)o3)n2-c2c(OC)cccc2OC)c1
InChIInChI=1S/C23H21N3O5/c1-14-11-12-19(31-14)22-25-24-21(15-7-5-8-16(13-15)23(27)30-4)26(22)20-17(28-2)9-6-10-18(20)29-3/h5-13H,1-4H3
InChIKeyWDLHMLVTEQBPRC-UHFFFAOYSA-N
XLogP4.31
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate with MolForge

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Related Compounds

methyl 3-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)benzoate
CID 993869
US10736883, Example 143.0
CID 134552942
3-Furan-2-yl-4,5-diphenyl-4H-[1,2,4]triazole
CID 645741
2-[[4-(2,6-Dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid
CID 135340070
2-[[4-(2,6-Dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 135340076
2-[[4-(2,6-Dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid
CID 135340078
2-[[4-(2,6-Dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 135340149
[4-(2,6-Dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine
CID 135340196
(Z)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoic acid
CID 135340199
2-[[4-(2,6-Dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid
CID 135340204
2-[[4-(2,6-Dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
CID 135340207
N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 135340215

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate?
The IUPAC name of methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate (CID 135341194) is methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate is COC(=O)c1cccc(-c2nnc(-c3ccc(C)o3)n2-c2c(OC)cccc2OC)c1.
What is the InChIKey of methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate?
The InChIKey is WDLHMLVTEQBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14-11-12-19(31-14)22-25-24-21(15-7-5-8-16(13-15)23(27)30-4)26(22)20-17(28-2)9-6-10-18(20)29-3/h5-13H,1-4H3.
What are the key properties of methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate?
methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate has a molecular weight of 419.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate is sourced from PubChem (CID 135341194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).