ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate

C15H15N3O3 — CID 63382252

IUPACethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cc3cc(C)ccc3o2)n(C)n1
InChIInChI=1S/C15H15N3O3/c1-4-20-15(19)13-16-14(18(3)17-13)12-8-10-7-9(2)5-6-11(10)21-12/h5-8H,4H2,1-3H3
InChIKeyHQDKDRSDDHDBAZ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.71
Rot. Bonds3

About ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 63382252) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate
PubChem CID63382252
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Nameethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cc3cc(C)ccc3o2)n(C)n1
InChIInChI=1S/C15H15N3O3/c1-4-20-15(19)13-16-14(18(3)17-13)12-8-10-7-9(2)5-6-11(10)21-12/h5-8H,4H2,1-3H3
InChIKeyHQDKDRSDDHDBAZ-UHFFFAOYSA-N
XLogP2.71
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-[[7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] acetate
CID 71625252
[4-[2-[[7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] butanoate
CID 60167948
[4-[2-[[7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] decanoate
CID 71625253
1H-Tetrazole-1-acetic acid, 5-(5-phenyl-2-furanyl)-
CID 3022236
1H-Tetrazole-1-acetic acid, 5-(5-(3-(trifluoromethyl)phenyl)-2-furanyl)-
CID 3022048
1H-Tetrazole-1-acetic acid, 5-(5-(4-methylphenyl)-2-furanyl)-
CID 3022049
1H-Tetrazole-1-acetic acid, 5-(5-(3-methylphenyl)-2-furanyl)-
CID 3022232
1H-Tetrazole-1-acetic acid, 5-(5-(4-methoxyphenyl)-2-furanyl)-
CID 3022233
1H-Tetrazole-1-acetic acid, 5-(5-(2-methoxyphenyl)-2-furanyl)-
CID 3022234
Tert-butyl 3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propanoate
CID 15730016
7-Amino-2-(2-furyl)-5-[2-(4-pivaloyloxyphenyl)ethyl]amino[1,2,4]-triazolo[1,5-a][1,3,5]triazine
CID 15730022
7-Amino-2-(2-furyl)-5-[4-methoxyphenyl][1,2,4]triazolo[1,5-a][1,3,5]triazine
CID 19097279

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate (CID 63382252) is ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cc3cc(C)ccc3o2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is HQDKDRSDDHDBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-4-20-15(19)13-16-14(18(3)17-13)12-8-10-7-9(2)5-6-11(10)21-12/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).