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

C35H33N5OS — CID 42737674

IUPACN-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
SMILESCc1cccc(Cn2c3ccccc3c3nnc(SCCCCC(=O)NC(c4ccccc4)c4ccccc4)nc32)c1
InChIInChI=1S/C35H33N5OS/c1-25-13-12-14-26(23-25)24-40-30-20-9-8-19-29(30)33-34(40)37-35(39-38-33)42-22-11-10-21-31(41)36-32(27-15-4-2-5-16-27)28-17-6-3-7-18-28/h2-9,12-20,23,32H,10-11,21-22,24H2,1H3,(H,36,41)
InChIKeyPZTNUKPYPZDGCE-UHFFFAOYSA-N
MW571.75 g/mol
LogP7.50
Rot. Bonds11

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

N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (PubChem CID 42737674) has the molecular formula C35H33N5OS and a molecular weight of 571.75 g/mol. Its IUPAC name is N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.

Molecular Properties

Compound NameN-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
PubChem CID42737674
Molecular FormulaC35H33N5OS
Molecular Weight571.75 g/mol
Exact Mass571.24
IUPAC NameN-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
SMILESCc1cccc(Cn2c3ccccc3c3nnc(SCCCCC(=O)NC(c4ccccc4)c4ccccc4)nc32)c1
InChIInChI=1S/C35H33N5OS/c1-25-13-12-14-26(23-25)24-40-30-20-9-8-19-29(30)33-34(40)37-35(39-38-33)42-22-11-10-21-31(41)36-32(27-15-4-2-5-16-27)28-17-6-3-7-18-28/h2-9,12-20,23,32H,10-11,21-22,24H2,1H3,(H,36,41)
InChIKeyPZTNUKPYPZDGCE-UHFFFAOYSA-N
XLogP7.50
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 57.50
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-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-propylbutanamide
CID 6413572
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
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724
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-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42658309
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide
CID 42737587
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 42738560

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?
The IUPAC name of N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (CID 42737674) is N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.
What is the SMILES notation for N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?
The canonical SMILES for N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is Cc1cccc(Cn2c3ccccc3c3nnc(SCCCCC(=O)NC(c4ccccc4)c4ccccc4)nc32)c1.
What is the InChIKey of N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?
The InChIKey is PZTNUKPYPZDGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5OS/c1-25-13-12-14-26(23-25)24-40-30-20-9-8-19-29(30)33-34(40)37-35(39-38-33)42-22-11-10-21-31(41)36-32(27-15-4-2-5-16-27)28-17-6-3-7-18-28/h2-9,12-20,23,32H,10-11,21-22,24H2,1H3,(H,36,41).
What are the key properties of N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?
N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide has a molecular weight of 571.75 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 42737674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).