4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione

C13H11BrN4O2S — CID 9357896

IUPAC4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1/N=C\c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H11BrN4O2S/c14-9-3-7(4-10-11(9)20-6-19-10)5-15-18-12(8-1-2-8)16-17-13(18)21/h3-5,8H,1-2,6H2,(H,17,21)/b15-5-
InChIKeyBUCLZGDPHHKOQX-WCSRMQSCSA-N
MW367.23 g/mol
LogP3.19
Rot. Bonds3

About 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 9357896) has the molecular formula C13H11BrN4O2S and a molecular weight of 367.23 g/mol. Its IUPAC name is 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID9357896
Molecular FormulaC13H11BrN4O2S
Molecular Weight367.23 g/mol
Exact Mass365.98
IUPAC Name4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1/N=C\c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H11BrN4O2S/c14-9-3-7(4-10-11(9)20-6-19-10)5-15-18-12(8-1-2-8)16-17-13(18)21/h3-5,8H,1-2,6H2,(H,17,21)/b15-5-
InChIKeyBUCLZGDPHHKOQX-WCSRMQSCSA-N
XLogP3.19
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358388
3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575985
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
4-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9155397
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390439
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358191
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358202
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 9357896) is 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1/N=C\c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BUCLZGDPHHKOQX-WCSRMQSCSA-N. The full InChI is InChI=1S/C13H11BrN4O2S/c14-9-3-7(4-10-11(9)20-6-19-10)5-15-18-12(8-1-2-8)16-17-13(18)21/h3-5,8H,1-2,6H2,(H,17,21)/b15-5-.
What are the key properties of 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 367.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9357896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).