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

C12H13ClN4OS — CID 136873872

IUPAC4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C\c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H13ClN4OS/c1-2-3-11-15-16-12(19)17(11)14-7-8-4-5-10(18)9(13)6-8/h4-7,18H,2-3H2,1H3,(H,16,19)/b14-7-
InChIKeyXHYWFFGVKOBRGY-AUWJEWJLSA-N
MW296.78 g/mol
LogP3.13
Rot. Bonds4

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

4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 136873872) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID136873872
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C\c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H13ClN4OS/c1-2-3-11-15-16-12(19)17(11)14-7-8-4-5-10(18)9(13)6-8/h4-7,18H,2-3H2,1H3,(H,16,19)/b14-7-
InChIKeyXHYWFFGVKOBRGY-AUWJEWJLSA-N
XLogP3.13
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873849
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136873888
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519767
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873871
3-butyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673510
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 136873872) is 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C\c1ccc(O)c(Cl)c1.
What is the InChIKey of 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XHYWFFGVKOBRGY-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-2-3-11-15-16-12(19)17(11)14-7-8-4-5-10(18)9(13)6-8/h4-7,18H,2-3H2,1H3,(H,16,19)/b14-7-.
What are the key properties of 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 296.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).