[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone

C21H17BrN4O2 — CID 23612849

IUPAC[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(Br)cc2)c1
InChIInChI=1S/C21H17BrN4O2/c1-14-4-2-5-16(12-14)20(27)26-21(23-13-15-7-9-17(22)10-8-15)24-19(25-26)18-6-3-11-28-18/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyJJJXRSAZGHTBJC-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.91
Rot. Bonds5

About [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone

[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 23612849) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
PubChem CID23612849
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(Br)cc2)c1
InChIInChI=1S/C21H17BrN4O2/c1-14-4-2-5-16(12-14)20(27)26-21(23-13-15-7-9-17(22)10-8-15)24-19(25-26)18-6-3-11-28-18/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyJJJXRSAZGHTBJC-UHFFFAOYSA-N
XLogP4.91
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (CID 23612849) is [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(Br)cc2)c1.
What is the InChIKey of [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is JJJXRSAZGHTBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-14-4-2-5-16(12-14)20(27)26-21(23-13-15-7-9-17(22)10-8-15)24-19(25-26)18-6-3-11-28-18/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 437.30 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 23612849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).