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

C21H17BrN4O2 — CID 23612749

IUPAC1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1
InChIInChI=1S/C21H17BrN4O2/c22-17-9-4-8-16(12-17)14-23-21-24-20(18-10-5-11-28-18)25-26(21)19(27)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,23,24,25)
InChIKeyNHHBSYZOHXABHW-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.80
Rot. Bonds6

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

1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone (PubChem CID 23612749) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
PubChem CID23612749
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1
InChIInChI=1S/C21H17BrN4O2/c22-17-9-4-8-16(12-17)14-23-21-24-20(18-10-5-11-28-18)25-26(21)19(27)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,23,24,25)
InChIKeyNHHBSYZOHXABHW-UHFFFAOYSA-N
XLogP4.80
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone (CID 23612749) is 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1.
What is the InChIKey of 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The InChIKey is NHHBSYZOHXABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c22-17-9-4-8-16(12-17)14-23-21-24-20(18-10-5-11-28-18)25-26(21)19(27)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,23,24,25).
What are the key properties of 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone?
1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone has a molecular weight of 437.30 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 23612749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).