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

C19H16BrN5O2 — CID 1215877

IUPAC5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide
SMILESCN(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1
InChIInChI=1S/C19H16BrN5O2/c1-24(2)13-4-6-14(7-5-13)25-22-15-8-3-12(11-16(15)23-25)21-19(26)17-9-10-18(20)27-17/h3-11H,1-2H3,(H,21,26)
InChIKeyRWLUAXINPOTMFM-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.09
Rot. Bonds4

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

5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide (PubChem CID 1215877) has the molecular formula C19H16BrN5O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide
PubChem CID1215877
Molecular FormulaC19H16BrN5O2
Molecular Weight426.27 g/mol
Exact Mass425.05
IUPAC Name5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide
SMILESCN(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1
InChIInChI=1S/C19H16BrN5O2/c1-24(2)13-4-6-14(7-5-13)25-22-15-8-3-12(11-16(15)23-25)21-19(26)17-9-10-18(20)27-17/h3-11H,1-2H3,(H,21,26)
InChIKeyRWLUAXINPOTMFM-UHFFFAOYSA-N
XLogP4.09
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide (CID 1215877) is 5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide is CN(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1.
What is the InChIKey of 5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is RWLUAXINPOTMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2/c1-24(2)13-4-6-14(7-5-13)25-22-15-8-3-12(11-16(15)23-25)21-19(26)17-9-10-18(20)27-17/h3-11H,1-2H3,(H,21,26).
What are the key properties of 5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide?
5-bromo-N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 426.27 g/mol, XLogP of 4.09, 4 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-(dimethylamino)phenyl]benzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 1215877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).