4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C14H9BrN4O3S — CID 9461528

IUPAC4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H9BrN4O3S/c15-9-5-12-11(21-7-22-12)4-8(9)6-16-19-13(17-18-14(19)23)10-2-1-3-20-10/h1-6H,7H2,(H,18,23)/b16-6-
InChIKeyCCWLKPABBHHIEN-SOFYXZRVSA-N
MW393.22 g/mol
LogP3.57
Rot. Bonds3

About 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 9461528) has the molecular formula C14H9BrN4O3S and a molecular weight of 393.22 g/mol. Its IUPAC name is 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID9461528
Molecular FormulaC14H9BrN4O3S
Molecular Weight393.22 g/mol
Exact Mass391.96
IUPAC Name4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H9BrN4O3S/c15-9-5-12-11(21-7-22-12)4-8(9)6-16-19-13(17-18-14(19)23)10-2-1-3-20-10/h1-6H,7H2,(H,18,23)/b16-6-
InChIKeyCCWLKPABBHHIEN-SOFYXZRVSA-N
XLogP3.57
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.57
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

3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390452
4-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461523
4-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461532
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008
4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 1309395
4-[(2-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 949008
3-(furan-2-yl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390478
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5424979
3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3430164

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 9461528) is 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CCWLKPABBHHIEN-SOFYXZRVSA-N. The full InChI is InChI=1S/C14H9BrN4O3S/c15-9-5-12-11(21-7-22-12)4-8(9)6-16-19-13(17-18-14(19)23)10-2-1-3-20-10/h1-6H,7H2,(H,18,23)/b16-6-.
What are the key properties of 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 393.22 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9461528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).