N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide

C13H11ClN4O2S — CID 78228773

IUPACN-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESC=C1N=NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=NC1=O
InChIInChI=1S/C13H11ClN4O2S/c1-7-3-4-9(5-10(7)14)15-11(19)6-21-13-16-12(20)8(2)17-18-13/h3-5H,2,6H2,1H3,(H,15,19)
InChIKeyAASVWEOYFGALPZ-UHFFFAOYSA-N
MW322.78 g/mol
LogP3.18
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 78228773) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID78228773
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESC=C1N=NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=NC1=O
InChIInChI=1S/C13H11ClN4O2S/c1-7-3-4-9(5-10(7)14)15-11(19)6-21-13-16-12(20)8(2)17-18-13/h3-5H,2,6H2,1H3,(H,15,19)
InChIKeyAASVWEOYFGALPZ-UHFFFAOYSA-N
XLogP3.18
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 78208572
N-(3,5-dimethylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 78208545
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-(3-chloro-4-methylphenyl)-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595813
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794
N-(3-chloro-4-methylphenyl)-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561880
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 43301918
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109473
N-(3-chloro-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2595811
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618
N-(3-chloro-4-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1373542

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 78228773) is N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide is C=C1N=NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=NC1=O.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is AASVWEOYFGALPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-7-3-4-9(5-10(7)14)15-11(19)6-21-13-16-12(20)8(2)17-18-13/h3-5H,2,6H2,1H3,(H,15,19).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 322.78 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(6-methylidene-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 78228773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).