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

C14H10BrN5OS — CID 136689727

IUPAC4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1/C=N\n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H10BrN5OS/c15-11-3-4-12(21)10(6-11)8-17-20-13(18-19-14(20)22)9-2-1-5-16-7-9/h1-8,21H,(H,19,22)/b17-8-
InChIKeyCPXNIVXCOYQNGT-IUXPMGMMSA-N
MW376.24 g/mol
LogP3.35
Rot. Bonds3

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

4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 136689727) has the molecular formula C14H10BrN5OS and a molecular weight of 376.24 g/mol. Its IUPAC name is 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID136689727
Molecular FormulaC14H10BrN5OS
Molecular Weight376.24 g/mol
Exact Mass374.98
IUPAC Name4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1/C=N\n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H10BrN5OS/c15-11-3-4-12(21)10(6-11)8-17-20-13(18-19-14(20)22)9-2-1-5-16-7-9/h1-8,21H,(H,19,22)/b17-8-
InChIKeyCPXNIVXCOYQNGT-IUXPMGMMSA-N
XLogP3.35
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-bromo-2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 1317991
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
3-pyridin-3-yl-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425032
4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 136764206
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135651692
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1401365
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135630128
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135495585
3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135812169

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 136689727) is 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Oc1ccc(Br)cc1/C=N\n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CPXNIVXCOYQNGT-IUXPMGMMSA-N. The full InChI is InChI=1S/C14H10BrN5OS/c15-11-3-4-12(21)10(6-11)8-17-20-13(18-19-14(20)22)9-2-1-5-16-7-9/h1-8,21H,(H,19,22)/b17-8-.
What are the key properties of 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 376.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136689727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).