2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile

C17H10BrN5S — CID 118719769

IUPAC2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccc(Br)cc12
InChIInChI=1S/C17H10BrN5S/c18-12-5-6-14-13(7-12)15-16(20-14)21-17(23-22-15)24-9-11-4-2-1-3-10(11)8-19/h1-7H,9H2,(H,20,21,23)
InChIKeyPTUMETNPMRXRKL-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.43
Rot. Bonds3

About 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile

2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 118719769) has the molecular formula C17H10BrN5S and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID118719769
Molecular FormulaC17H10BrN5S
Molecular Weight396.27 g/mol
Exact Mass394.98
IUPAC Name2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccc(Br)cc12
InChIInChI=1S/C17H10BrN5S/c18-12-5-6-14-13(7-12)15-16(20-14)21-17(23-22-15)24-9-11-4-2-1-3-10(11)8-19/h1-7H,9H2,(H,20,21,23)
InChIKeyPTUMETNPMRXRKL-UHFFFAOYSA-N
XLogP4.43
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43813305
3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 8916968
2-[(4-bromophenyl)sulfanylmethyl]benzonitrile
CID 43235889
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 43813316
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 40647161
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
CID 19209164
3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
CID 6401567
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
CID 20997813
2-[(5-bromo-2-iodophenyl)methylsulfanyl]benzonitrile
CID 162350950
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 5145216
2-[[5-(cyclohexanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539693

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (CID 118719769) is 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccc(Br)cc12.
What is the InChIKey of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is PTUMETNPMRXRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN5S/c18-12-5-6-14-13(7-12)15-16(20-14)21-17(23-22-15)24-9-11-4-2-1-3-10(11)8-19/h1-7H,9H2,(H,20,21,23).
What are the key properties of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 396.27 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 118719769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).