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

C23H17IN4O — CID 155569240

IUPAC2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone
SMILESO=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(I)c1
InChIInChI=1S/C23H17IN4O/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
InChIKeyBTSAMNUPGSDHEI-UHFFFAOYSA-N
MW492.32 g/mol
LogP4.92
Rot. Bonds5

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

2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone (PubChem CID 155569240) has the molecular formula C23H17IN4O and a molecular weight of 492.32 g/mol. Its IUPAC name is 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone
PubChem CID155569240
Molecular FormulaC23H17IN4O
Molecular Weight492.32 g/mol
Exact Mass492.04
IUPAC Name2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone
SMILESO=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(I)c1
InChIInChI=1S/C23H17IN4O/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
InChIKeyBTSAMNUPGSDHEI-UHFFFAOYSA-N
XLogP4.92
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone?
The IUPAC name of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone (CID 155569240) is 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone.
What is the SMILES notation for 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone?
The canonical SMILES for 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone is O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(I)c1.
What is the InChIKey of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone?
The InChIKey is BTSAMNUPGSDHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17IN4O/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 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone?
2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone has a molecular weight of 492.32 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-iodophenyl)ethanone is sourced from PubChem (CID 155569240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).