1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol

C30H22Br2N4OS — CID 127046734

IUPAC1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol
SMILESOC(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C30H22Br2N4OS/c31-21-11-13-26-24(15-21)25-16-22(32)12-14-27(25)36(26)17-23(37)18-38-30-33-28(19-7-3-1-4-8-19)29(34-35-30)20-9-5-2-6-10-20/h1-16,23,37H,17-18H2
InChIKeyCHGCDKXUBIUZEC-UHFFFAOYSA-N
MW646.41 g/mol
LogP7.99
Rot. Bonds7

About 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol

1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol (PubChem CID 127046734) has the molecular formula C30H22Br2N4OS and a molecular weight of 646.41 g/mol. Its IUPAC name is 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol
PubChem CID127046734
Molecular FormulaC30H22Br2N4OS
Molecular Weight646.41 g/mol
Exact Mass643.99
IUPAC Name1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol
SMILESOC(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C30H22Br2N4OS/c31-21-11-13-26-24(15-21)25-16-22(32)12-14-27(25)36(26)17-23(37)18-38-30-33-28(19-7-3-1-4-8-19)29(34-35-30)20-9-5-2-6-10-20/h1-16,23,37H,17-18H2
InChIKeyCHGCDKXUBIUZEC-UHFFFAOYSA-N
XLogP7.99
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.41
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol (CID 127046734) is 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol is OC(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol?
The InChIKey is CHGCDKXUBIUZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Br2N4OS/c31-21-11-13-26-24(15-21)25-16-22(32)12-14-27(25)36(26)17-23(37)18-38-30-33-28(19-7-3-1-4-8-19)29(34-35-30)20-9-5-2-6-10-20/h1-16,23,37H,17-18H2.
What are the key properties of 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol?
1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol has a molecular weight of 646.41 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromocarbazol-9-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 127046734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).