1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one

C31H24N4OS — CID 23915552

IUPAC1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one
SMILESCCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)n1c2ccccc2c2ccccc21
InChIInChI=1S/C31H24N4OS/c1-2-27(30(36)35-25-19-11-9-17-23(25)24-18-10-12-20-26(24)35)37-31-32-28(21-13-5-3-6-14-21)29(33-34-31)22-15-7-4-8-16-22/h3-20,27H,2H2,1H3
InChIKeyQZMGDCJKWSYMLV-UHFFFAOYSA-N
MW500.63 g/mol
LogP7.52
Rot. Bonds6

About 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one

1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one (PubChem CID 23915552) has the molecular formula C31H24N4OS and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one
PubChem CID23915552
Molecular FormulaC31H24N4OS
Molecular Weight500.63 g/mol
Exact Mass500.17
IUPAC Name1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one
SMILESCCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)n1c2ccccc2c2ccccc21
InChIInChI=1S/C31H24N4OS/c1-2-27(30(36)35-25-19-11-9-17-23(25)24-18-10-12-20-26(24)35)37-31-32-28(21-13-5-3-6-14-21)29(33-34-31)22-15-7-4-8-16-22/h3-20,27H,2H2,1H3
InChIKeyQZMGDCJKWSYMLV-UHFFFAOYSA-N
XLogP7.52
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one (CID 23915552) is 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one is CCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)n1c2ccccc2c2ccccc21.
What is the InChIKey of 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one?
The InChIKey is QZMGDCJKWSYMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4OS/c1-2-27(30(36)35-25-19-11-9-17-23(25)24-18-10-12-20-26(24)35)37-31-32-28(21-13-5-3-6-14-21)29(33-34-31)22-15-7-4-8-16-22/h3-20,27H,2H2,1H3.
What are the key properties of 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one?
1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one has a molecular weight of 500.63 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbazol-9-yl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 23915552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).