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

C24H22N4O5 — CID 19449083

IUPACmethyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4cccc(C)c4)n3)o2)cc1
InChIInChI=1S/C24H22N4O5/c1-16-4-3-5-17(12-16)13-28-15-25-24(27-28)26-22(29)21-11-10-20(33-21)14-32-19-8-6-18(7-9-19)23(30)31-2/h3-12,15H,13-14H2,1-2H3,(H,26,27,29)
InChIKeyWDLCVDCTFOJWSX-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.85
Rot. Bonds8

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

methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19449083) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19449083
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Namemethyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4cccc(C)c4)n3)o2)cc1
InChIInChI=1S/C24H22N4O5/c1-16-4-3-5-17(12-16)13-28-15-25-24(27-28)26-22(29)21-11-10-20(33-21)14-32-19-8-6-18(7-9-19)23(30)31-2/h3-12,15H,13-14H2,1-2H3,(H,26,27,29)
InChIKeyWDLCVDCTFOJWSX-UHFFFAOYSA-N
XLogP3.85
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

5-[(2-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19455098
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461470
5-[(4-acetylphenoxy)methyl]-N-(1-benzyl-1,2,4-triazol-3-yl)furan-2-carboxamide
CID 19455327
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415583
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19467777
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465497
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19457114
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19346560
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19452491
methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449071
methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19394653
methyl 4-[[5-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19337567

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19449083) is methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4cccc(C)c4)n3)o2)cc1.
What is the InChIKey of methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is WDLCVDCTFOJWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-16-4-3-5-17(12-16)13-28-15-25-24(27-28)26-22(29)21-11-10-20(33-21)14-32-19-8-6-18(7-9-19)23(30)31-2/h3-12,15H,13-14H2,1-2H3,(H,26,27,29).
What are the key properties of methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 446.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19449083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).