6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C18H15ClN4O2S — CID 177410876

IUPAC6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(=S)[nH]nc(Cc3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C18H15ClN4O2S/c1-25-15-8-4-13(5-9-15)11-20-23-17(24)16(21-22-18(23)26)10-12-2-6-14(19)7-3-12/h2-9,11H,10H2,1H3,(H,22,26)/b20-11+
InChIKeyMRKSKUSIZSHCNB-RGVLZGJSSA-N
MW386.86 g/mol
LogP3.44
Rot. Bonds5

About 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 177410876) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID177410876
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(=S)[nH]nc(Cc3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C18H15ClN4O2S/c1-25-15-8-4-13(5-9-15)11-20-23-17(24)16(21-22-18(23)26)10-12-2-6-14(19)7-3-12/h2-9,11H,10H2,1H3,(H,22,26)/b20-11+
InChIKeyMRKSKUSIZSHCNB-RGVLZGJSSA-N
XLogP3.44
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one
CID 164611501
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243650
4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9045118
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 10906359
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243661

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 177410876) is 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1ccc(/C=N/n2c(=S)[nH]nc(Cc3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is MRKSKUSIZSHCNB-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-25-15-8-4-13(5-9-15)11-20-23-17(24)16(21-22-18(23)26)10-12-2-6-14(19)7-3-12/h2-9,11H,10H2,1H3,(H,22,26)/b20-11+.
What are the key properties of 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 386.86 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 177410876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).