1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone

C23H17BrN4O — CID 155553251

IUPAC1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone
SMILESO=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(Br)c1
InChIInChI=1S/C23H17BrN4O/c24-17-7-5-6-16(12-17)23(29)15-27-13-18(25-26-27)14-28-21-10-3-1-8-19(21)20-9-2-4-11-22(20)28/h1-13H,14-15H2
InChIKeyCOKKRPMTQJIGTA-UHFFFAOYSA-N
MW445.32 g/mol
LogP5.08
Rot. Bonds5

About 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone

1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone (PubChem CID 155553251) has the molecular formula C23H17BrN4O and a molecular weight of 445.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone
PubChem CID155553251
Molecular FormulaC23H17BrN4O
Molecular Weight445.32 g/mol
Exact Mass444.06
IUPAC Name1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone
SMILESO=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(Br)c1
InChIInChI=1S/C23H17BrN4O/c24-17-7-5-6-16(12-17)23(29)15-27-13-18(25-26-27)14-28-21-10-3-1-8-19(21)20-9-2-4-11-22(20)28/h1-13H,14-15H2
InChIKeyCOKKRPMTQJIGTA-UHFFFAOYSA-N
XLogP5.08
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone (CID 155553251) is 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone is O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone?
The InChIKey is COKKRPMTQJIGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O/c24-17-7-5-6-16(12-17)23(29)15-27-13-18(25-26-27)14-28-21-10-3-1-8-19(21)20-9-2-4-11-22(20)28/h1-13H,14-15H2.
What are the key properties of 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone?
1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone has a molecular weight of 445.32 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone is sourced from PubChem (CID 155553251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).