2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide

C28H27ClN4O3S — CID 23772254

IUPAC2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide
SMILESCCC(Sc1nnc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C28H27ClN4O3S/c1-5-24(27(34)30-20-11-6-17(2)23(29)16-20)37-28-31-25(18-7-12-21(35-3)13-8-18)26(32-33-28)19-9-14-22(36-4)15-10-19/h6-16,24H,5H2,1-4H3,(H,30,34)
InChIKeyYNZKVIAFXSGJHQ-UHFFFAOYSA-N
MW535.07 g/mol
LogP6.69
Rot. Bonds9

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide (PubChem CID 23772254) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide
PubChem CID23772254
Molecular FormulaC28H27ClN4O3S
Molecular Weight535.07 g/mol
Exact Mass534.15
IUPAC Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide
SMILESCCC(Sc1nnc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C28H27ClN4O3S/c1-5-24(27(34)30-20-11-6-17(2)23(29)16-20)37-28-31-25(18-7-12-21(35-3)13-8-18)26(32-33-28)19-9-14-22(36-4)15-10-19/h6-16,24H,5H2,1-4H3,(H,30,34)
InChIKeyYNZKVIAFXSGJHQ-UHFFFAOYSA-N
XLogP6.69
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23772249
ethyl 4-amino-2-[(2S)-1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742723
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 23772265
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 23942539
N-(3-chloro-4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302173
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
CID 23942332
(2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide
CID 98354815
2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide
CID 46369008
N-(4-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970277
N-(3-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392149

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide?
The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide (CID 23772254) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide.
What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide?
The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide is CCC(Sc1nnc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide?
The InChIKey is YNZKVIAFXSGJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-5-24(27(34)30-20-11-6-17(2)23(29)16-20)37-28-31-25(18-7-12-21(35-3)13-8-18)26(32-33-28)19-9-14-22(36-4)15-10-19/h6-16,24H,5H2,1-4H3,(H,30,34).
What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide?
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide has a molecular weight of 535.07 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide is sourced from PubChem (CID 23772254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).