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

C30H20Br4N4OS — CID 127046564

IUPAC1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
SMILESOC(CSc1nnc(-c2cccc(Br)c2)c(-c2cccc(Br)c2)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C30H20Br4N4OS/c31-19-5-1-3-17(11-19)28-29(18-4-2-6-20(32)12-18)36-37-30(35-28)40-16-23(39)15-38-26-9-7-21(33)13-24(26)25-14-22(34)8-10-27(25)38/h1-14,23,39H,15-16H2
InChIKeyCXLFHPDTHJPBDQ-UHFFFAOYSA-N
MW804.20 g/mol
LogP9.52
Rot. Bonds7

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

1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol (PubChem CID 127046564) has the molecular formula C30H20Br4N4OS and a molecular weight of 804.20 g/mol. Its IUPAC name is 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
PubChem CID127046564
Molecular FormulaC30H20Br4N4OS
Molecular Weight804.20 g/mol
Exact Mass799.81
IUPAC Name1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
SMILESOC(CSc1nnc(-c2cccc(Br)c2)c(-c2cccc(Br)c2)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C30H20Br4N4OS/c31-19-5-1-3-17(11-19)28-29(18-4-2-6-20(32)12-18)36-37-30(35-28)40-16-23(39)15-38-26-9-7-21(33)13-24(26)25-14-22(34)8-10-27(25)38/h1-14,23,39H,15-16H2
InChIKeyCXLFHPDTHJPBDQ-UHFFFAOYSA-N
XLogP9.52
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.20
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The IUPAC name of 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol (CID 127046564) is 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol.
What is the SMILES notation for 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The canonical SMILES for 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol is OC(CSc1nnc(-c2cccc(Br)c2)c(-c2cccc(Br)c2)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
The InChIKey is CXLFHPDTHJPBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br4N4OS/c31-19-5-1-3-17(11-19)28-29(18-4-2-6-20(32)12-18)36-37-30(35-28)40-16-23(39)15-38-26-9-7-21(33)13-24(26)25-14-22(34)8-10-27(25)38/h1-14,23,39H,15-16H2.
What are the key properties of 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol?
1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol has a molecular weight of 804.20 g/mol, XLogP of 9.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,6-bis(3-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol is sourced from PubChem (CID 127046564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).