1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone

C25H19ClN4OS — CID 6412469

IUPAC1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN4OS/c26-19-12-10-18(11-13-19)22(31)16-32-25-27-24-23(28-29-25)20-8-4-5-9-21(20)30(24)15-14-17-6-2-1-3-7-17/h1-13H,14-16H2
InChIKeyAGAZZWZFNKFYRE-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.85
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone (PubChem CID 6412469) has the molecular formula C25H19ClN4OS and a molecular weight of 458.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
PubChem CID6412469
Molecular FormulaC25H19ClN4OS
Molecular Weight458.97 g/mol
Exact Mass458.10
IUPAC Name1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN4OS/c26-19-12-10-18(11-13-19)22(31)16-32-25-27-24-23(28-29-25)20-8-4-5-9-21(20)30(24)15-14-17-6-2-1-3-7-17/h1-13H,14-16H2
InChIKeyAGAZZWZFNKFYRE-UHFFFAOYSA-N
XLogP5.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2893765
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 5292061
3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6415067
1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 7345791
N-(furan-2-ylmethyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894276
2-methyl-N-[4-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 46574474
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894357
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6417094
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 18830236

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone (CID 6412469) is 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?
The InChIKey is AGAZZWZFNKFYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4OS/c26-19-12-10-18(11-13-19)22(31)16-32-25-27-24-23(28-29-25)20-8-4-5-9-21(20)30(24)15-14-17-6-2-1-3-7-17/h1-13H,14-16H2.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone has a molecular weight of 458.97 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6412469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).