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

C23H17ClN4O — CID 155531843

IUPAC2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone
SMILESO=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(Cl)c1
InChIInChI=1S/C23H17ClN4O/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
InChIKeySFKGMTJBORQIMQ-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.97
Rot. Bonds5

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

2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone (PubChem CID 155531843) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone
PubChem CID155531843
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone
SMILESO=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(Cl)c1
InChIInChI=1S/C23H17ClN4O/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
InChIKeySFKGMTJBORQIMQ-UHFFFAOYSA-N
XLogP4.97
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone?
The IUPAC name of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone (CID 155531843) is 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone.
What is the SMILES notation for 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone?
The canonical SMILES for 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone is O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone?
The InChIKey is SFKGMTJBORQIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O/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-chlorophenyl)ethanone?
2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-1-(3-chlorophenyl)ethanone has a molecular weight of 400.87 g/mol, XLogP of 4.97, 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-chlorophenyl)ethanone is sourced from PubChem (CID 155531843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).