4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide

C27H33N5OS — CID 42737820

IUPAC4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide
SMILESCCCN(CCC)C(=O)CCCSc1nnc2c3ccccc3n(Cc3ccccc3C)c2n1
InChIInChI=1S/C27H33N5OS/c1-4-16-31(17-5-2)24(33)15-10-18-34-27-28-26-25(29-30-27)22-13-8-9-14-23(22)32(26)19-21-12-7-6-11-20(21)3/h6-9,11-14H,4-5,10,15-19H2,1-3H3
InChIKeyDZPFZEAPNQNJJJ-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.86
Rot. Bonds11

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

4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide (PubChem CID 42737820) has the molecular formula C27H33N5OS and a molecular weight of 475.66 g/mol. Its IUPAC name is 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide.

Molecular Properties

Compound Name4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide
PubChem CID42737820
Molecular FormulaC27H33N5OS
Molecular Weight475.66 g/mol
Exact Mass475.24
IUPAC Name4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide
SMILESCCCN(CCC)C(=O)CCCSc1nnc2c3ccccc3n(Cc3ccccc3C)c2n1
InChIInChI=1S/C27H33N5OS/c1-4-16-31(17-5-2)24(33)15-10-18-34-27-28-26-25(29-30-27)22-13-8-9-14-23(22)32(26)19-21-12-7-6-11-20(21)3/h6-9,11-14H,4-5,10,15-19H2,1-3H3
InChIKeyDZPFZEAPNQNJJJ-UHFFFAOYSA-N
XLogP5.86
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.86
H-Bond Donors ≤ 50
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-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 42738560
1-(4-ethylpiperazin-1-yl)-5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
CID 42738564
1-(4-benzhydrylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 42658465
1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 6411324
1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 42738805
1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 42738800
N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42737457
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
CID 6413572
N,N-diethyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 6414823
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
CID 6412671
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide?
The IUPAC name of 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide (CID 42737820) is 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide.
What is the SMILES notation for 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide?
The canonical SMILES for 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide is CCCN(CCC)C(=O)CCCSc1nnc2c3ccccc3n(Cc3ccccc3C)c2n1.
What is the InChIKey of 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide?
The InChIKey is DZPFZEAPNQNJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS/c1-4-16-31(17-5-2)24(33)15-10-18-34-27-28-26-25(29-30-27)22-13-8-9-14-23(22)32(26)19-21-12-7-6-11-20(21)3/h6-9,11-14H,4-5,10,15-19H2,1-3H3.
What are the key properties of 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide?
4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide has a molecular weight of 475.66 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N,N-dipropylbutanamide is sourced from PubChem (CID 42737820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).