4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C10H8Br2N4OS — CID 110519071

IUPAC4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1c(Br)cc(/C=N\n2cn[nH]c2=S)cc1Br
InChIInChI=1S/C10H8Br2N4OS/c1-17-9-7(11)2-6(3-8(9)12)4-14-16-5-13-15-10(16)18/h2-5H,1H3,(H,15,18)/b14-4-
InChIKeyCIBOGQYBXGYHAX-CPSFFCFKSA-N
MW392.08 g/mol
LogP3.36
Rot. Bonds3

About 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519071) has the molecular formula C10H8Br2N4OS and a molecular weight of 392.08 g/mol. Its IUPAC name is 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519071
Molecular FormulaC10H8Br2N4OS
Molecular Weight392.08 g/mol
Exact Mass389.88
IUPAC Name4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1c(Br)cc(/C=N\n2cn[nH]c2=S)cc1Br
InChIInChI=1S/C10H8Br2N4OS/c1-17-9-7(11)2-6(3-8(9)12)4-14-16-5-13-15-10(16)18/h2-5H,1H3,(H,15,18)/b14-4-
InChIKeyCIBOGQYBXGYHAX-CPSFFCFKSA-N
XLogP3.36
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.08
LogP ≤ 53.36
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-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211294
4-[(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23941459
4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822
4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507749
4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672845
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
4-[(Z)-(2,5-dimethylpyrazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211266
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358875
4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538442
4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580815
4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581101

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519071) is 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1c(Br)cc(/C=N\n2cn[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CIBOGQYBXGYHAX-CPSFFCFKSA-N. The full InChI is InChI=1S/C10H8Br2N4OS/c1-17-9-7(11)2-6(3-8(9)12)4-14-16-5-13-15-10(16)18/h2-5H,1H3,(H,15,18)/b14-4-.
What are the key properties of 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 392.08 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).