2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

C17H11Cl3N4O2S — CID 135996929

IUPAC2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl3N4O2S/c18-10-6-12(20)13(7-11(10)19)21-14(25)8-27-17-22-16(26)15(23-24-17)9-4-2-1-3-5-9/h1-7H,8H2,(H,21,25)(H,22,24,26)
InChIKeyCYMMGHHFZUPOJN-UHFFFAOYSA-N
MW441.73 g/mol
LogP4.52
Rot. Bonds5

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

2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 135996929) has the molecular formula C17H11Cl3N4O2S and a molecular weight of 441.73 g/mol. Its IUPAC name is 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID135996929
Molecular FormulaC17H11Cl3N4O2S
Molecular Weight441.73 g/mol
Exact Mass439.97
IUPAC Name2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl3N4O2S/c18-10-6-12(20)13(7-11(10)19)21-14(25)8-27-17-22-16(26)15(23-24-17)9-4-2-1-3-5-9/h1-7H,8H2,(H,21,25)(H,22,24,26)
InChIKeyCYMMGHHFZUPOJN-UHFFFAOYSA-N
XLogP4.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925
N-(2-acetylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687745
N-(2-ethoxyphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135884034
N-(2-methoxy-4-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996870
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135996871
N-(2,5-dimethylphenyl)-2-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135877276
N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687765
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 5125197
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
N,N-diethyl-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996837
ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 135667047

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 135996929) is 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is O=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is CYMMGHHFZUPOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N4O2S/c18-10-6-12(20)13(7-11(10)19)21-14(25)8-27-17-22-16(26)15(23-24-17)9-4-2-1-3-5-9/h1-7H,8H2,(H,21,25)(H,22,24,26).
What are the key properties of 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 441.73 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 135996929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).