N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

C27H24FN5OS — CID 42737457

IUPACN-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
SMILESO=C(CCCSc1nnc2c3ccccc3n(Cc3ccccc3F)c2n1)NCc1ccccc1
InChIInChI=1S/C27H24FN5OS/c28-22-13-6-4-11-20(22)18-33-23-14-7-5-12-21(23)25-26(33)30-27(32-31-25)35-16-8-15-24(34)29-17-19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2,(H,29,34)
InChIKeyVBYZXISFLRVWSX-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.36
Rot. Bonds9

About N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide (PubChem CID 42737457) has the molecular formula C27H24FN5OS and a molecular weight of 485.59 g/mol. Its IUPAC name is N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
PubChem CID42737457
Molecular FormulaC27H24FN5OS
Molecular Weight485.59 g/mol
Exact Mass485.17
IUPAC NameN-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
SMILESO=C(CCCSc1nnc2c3ccccc3n(Cc3ccccc3F)c2n1)NCc1ccccc1
InChIInChI=1S/C27H24FN5OS/c28-22-13-6-4-11-20(22)18-33-23-14-7-5-12-21(23)25-26(33)30-27(32-31-25)35-16-8-15-24(34)29-17-19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2,(H,29,34)
InChIKeyVBYZXISFLRVWSX-UHFFFAOYSA-N
XLogP5.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724
N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42739185
4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
CID 42738947
2-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737459
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
CID 6413572
5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 42738560
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 6414001
N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737674
4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42737820
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 6409204

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide (CID 42737457) is N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide is O=C(CCCSc1nnc2c3ccccc3n(Cc3ccccc3F)c2n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?
The InChIKey is VBYZXISFLRVWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5OS/c28-22-13-6-4-11-20(22)18-33-23-14-7-5-12-21(23)25-26(33)30-27(32-31-25)35-16-8-15-24(34)29-17-19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2,(H,29,34).
What are the key properties of N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?
N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide has a molecular weight of 485.59 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42737457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).