4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H9Cl2N3OS — CID 5295802

IUPAC4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(Cc2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C11H9Cl2N3OS/c1-6-10(17)16(11(18)15-14-6)5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,15,18)
InChIKeyXUGDHISDQCQVLZ-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.96
Rot. Bonds2

About 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 5295802) has the molecular formula C11H9Cl2N3OS and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID5295802
Molecular FormulaC11H9Cl2N3OS
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(Cc2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C11H9Cl2N3OS/c1-6-10(17)16(11(18)15-14-6)5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,15,18)
InChIKeyXUGDHISDQCQVLZ-UHFFFAOYSA-N
XLogP2.96
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 50982347
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3304653
2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 170923995
4-[(2,4-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725868
3-[(2,4-dichlorophenyl)methyl]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748058
4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50952916
3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 918814
3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 5299085
4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4665532
6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 46201828
3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81339310
3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 5295802) is 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(Cc2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is XUGDHISDQCQVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS/c1-6-10(17)16(11(18)15-14-6)5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,15,18).
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 302.19 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 5295802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).