N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

C16H18Cl2N4O2S — CID 135819543

IUPACN-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H18Cl2N4O2S/c1-2-3-6-19-14(23)9-25-16-20-15(24)13(21-22-16)8-10-4-5-11(17)12(18)7-10/h4-5,7H,2-3,6,8-9H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyDVWOKHMCWKXNDT-UHFFFAOYSA-N
MW401.32 g/mol
LogP3.07
Rot. Bonds8

About N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 135819543) has the molecular formula C16H18Cl2N4O2S and a molecular weight of 401.32 g/mol. Its IUPAC name is N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID135819543
Molecular FormulaC16H18Cl2N4O2S
Molecular Weight401.32 g/mol
Exact Mass400.05
IUPAC NameN-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H18Cl2N4O2S/c1-2-3-6-19-14(23)9-25-16-20-15(24)13(21-22-16)8-10-4-5-11(17)12(18)7-10/h4-5,7H,2-3,6,8-9H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyDVWOKHMCWKXNDT-UHFFFAOYSA-N
XLogP3.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 118733285
(2E)-2-[(E)-1-(3,4-dichlorophenyl)ethylidenehydrazinylidene]-5-phenyl-1,3-thiazolidin-4-one
CID 137028476
methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate
CID 12850843
methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
CID 12850844
methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
CID 12850845
S-[2-[[6-[[5-(4-chlorophenyl)-4H-pyrazol-3-yl]amino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 88272589
2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide
CID 137282231
3-(3,4-dichlorophenyl)-N-[2-[2-[[3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 142722675
2-(3,4-dichlorophenyl)-N-(2-methylsulfanylethyl)acetamide;ethane
CID 156878185
2-(3,4-Dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone
CID 174250468
2-(3,4-Dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride
CID 174269194
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 7846387

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 135819543) is N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is CCCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is DVWOKHMCWKXNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O2S/c1-2-3-6-19-14(23)9-25-16-20-15(24)13(21-22-16)8-10-4-5-11(17)12(18)7-10/h4-5,7H,2-3,6,8-9H2,1H3,(H,19,23)(H,20,22,24).
What are the key properties of N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 401.32 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135819543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).