4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide

C25H28FN5O2S — CID 42738947

IUPAC4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
SMILESCOCCCNC(=O)CCCSc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1
InChIInChI=1S/C25H28FN5O2S/c1-17-10-11-21-19(15-17)23-24(31(21)16-18-7-3-4-8-20(18)26)28-25(30-29-23)34-14-5-9-22(32)27-12-6-13-33-2/h3-4,7-8,10-11,15H,5-6,9,12-14,16H2,1-2H3,(H,27,32)
InChIKeyALVGXEDRFVJFJP-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.50
Rot. Bonds11

About 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide

4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide (PubChem CID 42738947) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide.

Molecular Properties

Compound Name4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
PubChem CID42738947
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
SMILESCOCCCNC(=O)CCCSc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1
InChIInChI=1S/C25H28FN5O2S/c1-17-10-11-21-19(15-17)23-24(31(21)16-18-7-3-4-8-20(18)26)28-25(30-29-23)34-14-5-9-22(32)27-12-6-13-33-2/h3-4,7-8,10-11,15H,5-6,9,12-14,16H2,1-2H3,(H,27,32)
InChIKeyALVGXEDRFVJFJP-UHFFFAOYSA-N
XLogP4.50
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42737457
N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42738958
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide
CID 42737842
2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 42658851
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-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737459
N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738861
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738182
5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 6411380
5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 42738560
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one
CID 99682705

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide?
The IUPAC name of 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide (CID 42738947) is 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide.
What is the SMILES notation for 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide?
The canonical SMILES for 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide is COCCCNC(=O)CCCSc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1.
What is the InChIKey of 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide?
The InChIKey is ALVGXEDRFVJFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-17-10-11-21-19(15-17)23-24(31(21)16-18-7-3-4-8-20(18)26)28-25(30-29-23)34-14-5-9-22(32)27-12-6-13-33-2/h3-4,7-8,10-11,15H,5-6,9,12-14,16H2,1-2H3,(H,27,32).
What are the key properties of 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide?
4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide has a molecular weight of 481.60 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide is sourced from PubChem (CID 42738947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).