N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide

C26H23N5O2S — CID 3186706

IUPACN-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H23N5O2S/c1-2-22(32)27-20-13-15-21(16-14-20)28-23(33)17-34-26-29-24(18-9-5-3-6-10-18)25(30-31-26)19-11-7-4-8-12-19/h3-16H,2,17H2,1H3,(H,27,32)(H,28,33)
InChIKeyNFMNSEZIAPXPME-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.28
Rot. Bonds8

About N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide

N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 3186706) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID3186706
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC NameN-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H23N5O2S/c1-2-22(32)27-20-13-15-21(16-14-20)28-23(33)17-34-26-29-24(18-9-5-3-6-10-18)25(30-31-26)19-11-7-4-8-12-19/h3-16H,2,17H2,1H3,(H,27,32)(H,28,33)
InChIKeyNFMNSEZIAPXPME-UHFFFAOYSA-N
XLogP5.28
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide with MolForge

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Related Compounds

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 6407198
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 23832988
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3151668
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215019
N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6418609
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 16597298
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41250816
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6413593
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 3147368

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide (CID 3186706) is N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is NFMNSEZIAPXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-2-22(32)27-20-13-15-21(16-14-20)28-23(33)17-34-26-29-24(18-9-5-3-6-10-18)25(30-31-26)19-11-7-4-8-12-19/h3-16H,2,17H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 469.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 3186706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).