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

C19H15BrN4O3 — CID 1142661

IUPAC5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1
InChIInChI=1S/C19H15BrN4O3/c1-2-26-14-6-4-13(5-7-14)24-22-15-8-3-12(11-16(15)23-24)21-19(25)17-9-10-18(20)27-17/h3-11H,2H2,1H3,(H,21,25)
InChIKeySJMOGJWJGNOCQK-UHFFFAOYSA-N
MW427.26 g/mol
LogP4.43
Rot. Bonds5

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

5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide (PubChem CID 1142661) has the molecular formula C19H15BrN4O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
PubChem CID1142661
Molecular FormulaC19H15BrN4O3
Molecular Weight427.26 g/mol
Exact Mass426.03
IUPAC Name5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1
InChIInChI=1S/C19H15BrN4O3/c1-2-26-14-6-4-13(5-7-14)24-22-15-8-3-12(11-16(15)23-24)21-19(25)17-9-10-18(20)27-17/h3-11H,2H2,1H3,(H,21,25)
InChIKeySJMOGJWJGNOCQK-UHFFFAOYSA-N
XLogP4.43
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 54.43
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)benzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide (CID 1142661) is 5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1.
What is the InChIKey of 5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is SJMOGJWJGNOCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3/c1-2-26-14-6-4-13(5-7-14)24-22-15-8-3-12(11-16(15)23-24)21-19(25)17-9-10-18(20)27-17/h3-11H,2H2,1H3,(H,21,25).
What are the key properties of 5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
5-bromo-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 427.26 g/mol, XLogP of 4.43, 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)benzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 1142661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).