6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C12H11N3OS — CID 13163384

IUPAC6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1ccc(/C=C/c2n[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3OS/c1-8-2-4-9(5-3-8)6-7-10-11(16)13-12(17)15-14-10/h2-7H,1H3,(H2,13,15,16,17)/b7-6+
InChIKeyFUVIFMZZFUWOSQ-VOTSOKGWSA-N
MW245.31 g/mol
LogP2.31
Rot. Bonds2

About 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13163384) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13163384
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1ccc(/C=C/c2n[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3OS/c1-8-2-4-9(5-3-8)6-7-10-11(16)13-12(17)15-14-10/h2-7H,1H3,(H2,13,15,16,17)/b7-6+
InChIKeyFUVIFMZZFUWOSQ-VOTSOKGWSA-N
XLogP2.31
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one
CID 54076854
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 71670317
6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one
CID 139016580
6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
CID 137244901
5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole
CID 57374409
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 13400421
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one
CID 171988843

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13163384) is 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1ccc(/C=C/c2n[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is FUVIFMZZFUWOSQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-2-4-9(5-3-8)6-7-10-11(16)13-12(17)15-14-10/h2-7H,1H3,(H2,13,15,16,17)/b7-6+.
What are the key properties of 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 245.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13163384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).