4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide

C30H23N5OS — CID 18830236

IUPAC4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C30H23N5OS/c36-29(31-24-11-5-2-6-12-24)23-17-15-22(16-18-23)20-37-30-32-28-27(33-34-30)25-13-7-8-14-26(25)35(28)19-21-9-3-1-4-10-21/h1-18H,19-20H2,(H,31,36)
InChIKeyRIHJLXVNTMELSH-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.57
Rot. Bonds7

About 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide

4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide (PubChem CID 18830236) has the molecular formula C30H23N5OS and a molecular weight of 501.62 g/mol. Its IUPAC name is 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide
PubChem CID18830236
Molecular FormulaC30H23N5OS
Molecular Weight501.62 g/mol
Exact Mass501.16
IUPAC Name4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C30H23N5OS/c36-29(31-24-11-5-2-6-12-24)23-17-15-22(16-18-23)20-37-30-32-28-27(33-34-30)25-13-7-8-14-26(25)35(28)19-21-9-3-1-4-10-21/h1-18H,19-20H2,(H,31,36)
InChIKeyRIHJLXVNTMELSH-UHFFFAOYSA-N
XLogP6.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737955
N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2893765
N-(4-benzoylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23832808
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 6412469
N-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)benzamide
CID 851612
4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7570194
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide (CID 18830236) is 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1.
What is the InChIKey of 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is RIHJLXVNTMELSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5OS/c36-29(31-24-11-5-2-6-12-24)23-17-15-22(16-18-23)20-37-30-32-28-27(33-34-30)25-13-7-8-14-26(25)35(28)19-21-9-3-1-4-10-21/h1-18H,19-20H2,(H,31,36).
What are the key properties of 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide?
4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 501.62 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 18830236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).