5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole

C24H18N6OS — CID 2963037

IUPAC5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole
SMILESc1ccc(CCn2c3ccccc3c3nnc(SCc4ccc5nonc5c4)nc32)cc1
InChIInChI=1S/C24H18N6OS/c1-2-6-16(7-3-1)12-13-30-21-9-5-4-8-18(21)22-23(30)25-24(27-26-22)32-15-17-10-11-19-20(14-17)29-31-28-19/h1-11,14H,12-13,15H2
InChIKeyTUBYATAHDVEIRP-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.05
Rot. Bonds6

About 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole

5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole (PubChem CID 2963037) has the molecular formula C24H18N6OS and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole
PubChem CID2963037
Molecular FormulaC24H18N6OS
Molecular Weight438.52 g/mol
Exact Mass438.13
IUPAC Name5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole
SMILESc1ccc(CCn2c3ccccc3c3nnc(SCc4ccc5nonc5c4)nc32)cc1
InChIInChI=1S/C24H18N6OS/c1-2-6-16(7-3-1)12-13-30-21-9-5-4-8-18(21)22-23(30)25-24(27-26-22)32-15-17-10-11-19-20(14-17)29-31-28-19/h1-11,14H,12-13,15H2
InChIKeyTUBYATAHDVEIRP-UHFFFAOYSA-N
XLogP5.05
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole (CID 2963037) is 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole is c1ccc(CCn2c3ccccc3c3nnc(SCc4ccc5nonc5c4)nc32)cc1.
What is the InChIKey of 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole?
The InChIKey is TUBYATAHDVEIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6OS/c1-2-6-16(7-3-1)12-13-30-21-9-5-4-8-18(21)22-23(30)25-24(27-26-22)32-15-17-10-11-19-20(14-17)29-31-28-19/h1-11,14H,12-13,15H2.
What are the key properties of 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole?
5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole has a molecular weight of 438.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 2963037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).