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

C17H21N5O2S — CID 6404281

IUPACN-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(C)n2)cc1C
InChIInChI=1S/C17H21N5O2S/c1-5-15(23)20-14-7-6-13(8-10(14)2)19-16(24)9-25-17-18-11(3)12(4)21-22-17/h6-8H,5,9H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyCXHLYMWVSZHEAP-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.88
Rot. Bonds6

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

N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide (PubChem CID 6404281) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
PubChem CID6404281
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(C)n2)cc1C
InChIInChI=1S/C17H21N5O2S/c1-5-15(23)20-14-7-6-13(8-10(14)2)19-16(24)9-25-17-18-11(3)12(4)21-22-17/h6-8H,5,9H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyCXHLYMWVSZHEAP-UHFFFAOYSA-N
XLogP2.88
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 6404311
methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 6404280
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6411180
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 6411915
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6401524
N-[4-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
CID 1445514
N-(3-methylphenyl)-2-[(5-methyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 123185747
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107
N-(2,3-dimethylquinoxalin-6-yl)propanamide
CID 110723790
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The IUPAC name of N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide (CID 6404281) is N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide.
What is the SMILES notation for N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The canonical SMILES for N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(C)n2)cc1C.
What is the InChIKey of N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
The InChIKey is CXHLYMWVSZHEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-5-15(23)20-14-7-6-13(8-10(14)2)19-16(24)9-25-17-18-11(3)12(4)21-22-17/h6-8H,5,9H2,1-4H3,(H,19,24)(H,20,23).
What are the key properties of N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide?
N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide has a molecular weight of 359.46 g/mol, XLogP of 2.88, 6 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-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide is sourced from PubChem (CID 6404281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).