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

C28H26ClN5OS — CID 42737724

IUPACN-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
SMILESO=C(CCCCSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1)NCc1ccccc1
InChIInChI=1S/C28H26ClN5OS/c29-22-12-8-11-21(17-22)19-34-24-14-5-4-13-23(24)26-27(34)31-28(33-32-26)36-16-7-6-15-25(35)30-18-20-9-2-1-3-10-20/h1-5,8-14,17H,6-7,15-16,18-19H2,(H,30,35)
InChIKeyNDWHXWLWKVFERU-UHFFFAOYSA-N
MW516.07 g/mol
LogP6.26
Rot. Bonds10

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

N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (PubChem CID 42737724) has the molecular formula C28H26ClN5OS and a molecular weight of 516.07 g/mol. Its IUPAC name is N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.

Molecular Properties

Compound NameN-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
PubChem CID42737724
Molecular FormulaC28H26ClN5OS
Molecular Weight516.07 g/mol
Exact Mass515.15
IUPAC NameN-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
SMILESO=C(CCCCSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1)NCc1ccccc1
InChIInChI=1S/C28H26ClN5OS/c29-22-12-8-11-21(17-22)19-34-24-14-5-4-13-23(24)26-27(34)31-28(33-32-26)36-16-7-6-15-25(35)30-18-20-9-2-1-3-10-20/h1-5,8-14,17H,6-7,15-16,18-19H2,(H,30,35)
InChIKeyNDWHXWLWKVFERU-UHFFFAOYSA-N
XLogP6.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 56.26
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

5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42739185
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42737457
N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737674
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
CID 6413572
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737720
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 42737699
N-benzhydryl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 6414029
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 6414001
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide
CID 42737587

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?
The IUPAC name of N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (CID 42737724) is N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.
What is the SMILES notation for N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?
The canonical SMILES for N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is O=C(CCCCSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?
The InChIKey is NDWHXWLWKVFERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5OS/c29-22-12-8-11-21(17-22)19-34-24-14-5-4-13-23(24)26-27(34)31-28(33-32-26)36-16-7-6-15-25(35)30-18-20-9-2-1-3-10-20/h1-5,8-14,17H,6-7,15-16,18-19H2,(H,30,35).
What are the key properties of N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide has a molecular weight of 516.07 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 42737724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).