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

C23H25N5OS — CID 42737938

IUPAC2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H25N5OS/c1-3-4-14-24-22(29)16(2)30-23-25-21-20(26-27-23)18-12-8-9-13-19(18)28(21)15-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,29)
InChIKeyOIUSJHDREUDPPS-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.42
Rot. Bonds8

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

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide (PubChem CID 42737938) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
PubChem CID42737938
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H25N5OS/c1-3-4-14-24-22(29)16(2)30-23-25-21-20(26-27-23)18-12-8-9-13-19(18)28(21)15-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,29)
InChIKeyOIUSJHDREUDPPS-UHFFFAOYSA-N
XLogP4.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.42
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

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 6411372
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-propan-2-ylpentanamide
CID 42737789
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7257496
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 42737953
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 46574196
2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 42738557
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 42658494
N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 55569318

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide?
The IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide (CID 42737938) is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide.
What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide?
The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide is CCCCNC(=O)C(C)Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide?
The InChIKey is OIUSJHDREUDPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-3-4-14-24-22(29)16(2)30-23-25-21-20(26-27-23)18-12-8-9-13-19(18)28(21)15-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,29).
What are the key properties of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide?
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide has a molecular weight of 419.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide is sourced from PubChem (CID 42737938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).