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

C14H10BrN5OS2 — CID 9359139

IUPAC4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2csc(-c3cccc(Br)c3)n2)c1=O
InChIInChI=1S/C14H10BrN5OS2/c1-8-13(21)20(14(22)19-18-8)16-6-11-7-23-12(17-11)9-3-2-4-10(15)5-9/h2-7H,1H3,(H,19,22)/b16-6-
InChIKeyPQDLGMXMNSAAKA-SOFYXZRVSA-N
MW408.31 g/mol
LogP3.38
Rot. Bonds3

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

4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 9359139) has the molecular formula C14H10BrN5OS2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID9359139
Molecular FormulaC14H10BrN5OS2
Molecular Weight408.31 g/mol
Exact Mass406.95
IUPAC Name4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2csc(-c3cccc(Br)c3)n2)c1=O
InChIInChI=1S/C14H10BrN5OS2/c1-8-13(21)20(14(22)19-18-8)16-6-11-7-23-12(17-11)9-3-2-4-10(15)5-9/h2-7H,1H3,(H,19,22)/b16-6-
InChIKeyPQDLGMXMNSAAKA-SOFYXZRVSA-N
XLogP3.38
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4665532
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135653845
3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135812169
4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359190
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4019265
2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one
CID 141338387
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672159
3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729481

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 9359139) is 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\c2csc(-c3cccc(Br)c3)n2)c1=O.
What is the InChIKey of 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is PQDLGMXMNSAAKA-SOFYXZRVSA-N. The full InChI is InChI=1S/C14H10BrN5OS2/c1-8-13(21)20(14(22)19-18-8)16-6-11-7-23-12(17-11)9-3-2-4-10(15)5-9/h2-7H,1H3,(H,19,22)/b16-6-.
What are the key properties of 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 408.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 9359139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).