5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide

C20H17BrN4O3 — CID 1277235

IUPAC5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1
InChIInChI=1S/C20H17BrN4O3/c1-3-27-14-6-4-13(5-7-14)25-23-16-10-12(2)15(11-17(16)24-25)22-20(26)18-8-9-19(21)28-18/h4-11H,3H2,1-2H3,(H,22,26)
InChIKeyXNVIWMOIIVTMGP-UHFFFAOYSA-N
MW441.29 g/mol
LogP4.74
Rot. Bonds5

About 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide

5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide (PubChem CID 1277235) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
PubChem CID1277235
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1
InChIInChI=1S/C20H17BrN4O3/c1-3-27-14-6-4-13(5-7-14)25-23-16-10-12(2)15(11-17(16)24-25)22-20(26)18-8-9-19(21)28-18/h4-11H,3H2,1-2H3,(H,22,26)
InChIKeyXNVIWMOIIVTMGP-UHFFFAOYSA-N
XLogP4.74
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide (CID 1277235) is 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide is CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1.
What is the InChIKey of 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is XNVIWMOIIVTMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-3-27-14-6-4-13(5-7-14)25-23-16-10-12(2)15(11-17(16)24-25)22-20(26)18-8-9-19(21)28-18/h4-11H,3H2,1-2H3,(H,22,26).
What are the key properties of 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 441.29 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 1277235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).