4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione

C13H15BrN4OS — CID 136920950

IUPAC4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrN4OS/c1-2-3-4-12-16-17-13(20)18(12)15-8-9-7-10(14)5-6-11(9)19/h5-8,19H,2-4H2,1H3,(H,17,20)/b15-8-
InChIKeyDQMNQONNGNOHDE-NVNXTCNLSA-N
MW355.26 g/mol
LogP3.63
Rot. Bonds5

About 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 136920950) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
PubChem CID136920950
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrN4OS/c1-2-3-4-12-16-17-13(20)18(12)15-8-9-7-10(14)5-6-11(9)19/h5-8,19H,2-4H2,1H3,(H,17,20)/b15-8-
InChIKeyDQMNQONNGNOHDE-NVNXTCNLSA-N
XLogP3.63
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136873888
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135650998
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1401365
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 135667210
4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110340956
3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519908
3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519827
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
3-butyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110337536
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 1389832
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 135650865

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione (CID 136920950) is 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1/N=C\c1cc(Br)ccc1O.
What is the InChIKey of 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DQMNQONNGNOHDE-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-2-3-4-12-16-17-13(20)18(12)15-8-9-7-10(14)5-6-11(9)19/h5-8,19H,2-4H2,1H3,(H,17,20)/b15-8-.
What are the key properties of 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 355.26 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136920950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).