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

C11H8Cl2N4OS — CID 4665532

IUPAC4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C11H8Cl2N4OS/c1-6-10(18)17(11(19)16-15-6)14-5-7-8(12)3-2-4-9(7)13/h2-5H,1H3,(H,16,19)
InChIKeyIXJFCPWDUBBEQE-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.80
Rot. Bonds2

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

4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 4665532) has the molecular formula C11H8Cl2N4OS and a molecular weight of 315.19 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID4665532
Molecular FormulaC11H8Cl2N4OS
Molecular Weight315.19 g/mol
Exact Mass313.98
IUPAC Name4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C11H8Cl2N4OS/c1-6-10(18)17(11(19)16-15-6)14-5-7-8(12)3-2-4-9(7)13/h2-5H,1H3,(H,16,19)
InChIKeyIXJFCPWDUBBEQE-UHFFFAOYSA-N
XLogP2.80
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6862594
6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
CID 6229457
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 3732410
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519706
3-(3-chlorophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3791033
4-[(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 3818318
3-(2-bromophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3624332
4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4019265

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 4665532) is 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(N=Cc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is IXJFCPWDUBBEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4OS/c1-6-10(18)17(11(19)16-15-6)14-5-7-8(12)3-2-4-9(7)13/h2-5H,1H3,(H,16,19).
What are the key properties of 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 315.19 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 4665532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).