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

C19H15BrN4O3 — CID 1354468

IUPAC5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1
InChIInChI=1S/C19H15BrN4O3/c1-11-9-15-16(10-14(11)21-19(25)17-7-8-18(20)27-17)23-24(22-15)12-3-5-13(26-2)6-4-12/h3-10H,1-2H3,(H,21,25)
InChIKeyUOVRYEZAACIKIO-UHFFFAOYSA-N
MW427.26 g/mol
LogP4.35
Rot. Bonds4

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

5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide (PubChem CID 1354468) has the molecular formula C19H15BrN4O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
PubChem CID1354468
Molecular FormulaC19H15BrN4O3
Molecular Weight427.26 g/mol
Exact Mass426.03
IUPAC Name5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1
InChIInChI=1S/C19H15BrN4O3/c1-11-9-15-16(10-14(11)21-19(25)17-7-8-18(20)27-17)23-24(22-15)12-3-5-13(26-2)6-4-12/h3-10H,1-2H3,(H,21,25)
InChIKeyUOVRYEZAACIKIO-UHFFFAOYSA-N
XLogP4.35
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 54.35
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-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide (CID 1354468) is 5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide is COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1.
What is the InChIKey of 5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is UOVRYEZAACIKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3/c1-11-9-15-16(10-14(11)21-19(25)17-7-8-18(20)27-17)23-24(22-15)12-3-5-13(26-2)6-4-12/h3-10H,1-2H3,(H,21,25).
What are the key properties of 5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
5-bromo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 427.26 g/mol, XLogP of 4.35, 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-methoxyphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 1354468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).