N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

C25H21N5OS — CID 43816909

IUPACN-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
SMILESCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N5OS/c1-16(32-25-28-23-22(29-30-25)19-14-8-9-15-20(19)26-23)24(31)27-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21H,1H3,(H,27,31)(H,26,28,30)
InChIKeyQRBMLULRCUNBQJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.89
Rot. Bonds6

About N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (PubChem CID 43816909) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
PubChem CID43816909
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC NameN-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
SMILESCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N5OS/c1-16(32-25-28-23-22(29-30-25)19-14-8-9-15-20(19)26-23)24(31)27-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21H,1H3,(H,27,31)(H,26,28,30)
InChIKeyQRBMLULRCUNBQJ-UHFFFAOYSA-N
XLogP4.89
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23998335
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589
(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421
(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6401814
N-(3,5-dimethoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23858747
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23914760
N-[4-(acetylsulfamoyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 25049190
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23772457
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 51389170
N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 25035615

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The IUPAC name of N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (CID 43816909) is N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.
What is the SMILES notation for N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The canonical SMILES for N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is CC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The InChIKey is QRBMLULRCUNBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-16(32-25-28-23-22(29-30-25)19-14-8-9-15-20(19)26-23)24(31)27-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21H,1H3,(H,27,31)(H,26,28,30).
What are the key properties of N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide has a molecular weight of 439.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is sourced from PubChem (CID 43816909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).