4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H14N4OS — CID 7116054

IUPAC4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\[C@H]2CC=CCC2)c1=O
InChIInChI=1S/C11H14N4OS/c1-8-10(16)15(11(17)14-13-8)12-7-9-5-3-2-4-6-9/h2-3,7,9H,4-6H2,1H3,(H,14,17)/b12-7-/t9-/m0/s1
InChIKeyVMYMJSRMGVFTIC-PPLKPFPSSA-N
MW250.33 g/mol
LogP1.80
Rot. Bonds2

About 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 7116054) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID7116054
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\[C@H]2CC=CCC2)c1=O
InChIInChI=1S/C11H14N4OS/c1-8-10(16)15(11(17)14-13-8)12-7-9-5-3-2-4-6-9/h2-3,7,9H,4-6H2,1H3,(H,14,17)/b12-7-/t9-/m0/s1
InChIKeyVMYMJSRMGVFTIC-PPLKPFPSSA-N
XLogP1.80
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358080
3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465567
3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465564
4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 129449665
4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4665532
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
6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
CID 6229457
4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4019265
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 7116054) is 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\[C@H]2CC=CCC2)c1=O.
What is the InChIKey of 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is VMYMJSRMGVFTIC-PPLKPFPSSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-8-10(16)15(11(17)14-13-8)12-7-9-5-3-2-4-6-9/h2-3,7,9H,4-6H2,1H3,(H,14,17)/b12-7-/t9-/m0/s1.
What are the key properties of 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 250.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 7116054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).