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

C12H14N4OS — CID 136798663

IUPAC4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C\c1ccccc1O
InChIInChI=1S/C12H14N4OS/c1-2-5-11-14-15-12(18)16(11)13-8-9-6-3-4-7-10(9)17/h3-4,6-8,17H,2,5H2,1H3,(H,15,18)/b13-8-
InChIKeyQOIQSNLKKQGVFN-JYRVWZFOSA-N
MW262.34 g/mol
LogP2.48
Rot. Bonds4

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

4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 136798663) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID136798663
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C\c1ccccc1O
InChIInChI=1S/C12H14N4OS/c1-2-5-11-14-15-12(18)16(11)13-8-9-6-3-4-7-10(9)17/h3-4,6-8,17H,2,5H2,1H3,(H,15,18)/b13-8-
InChIKeyQOIQSNLKKQGVFN-JYRVWZFOSA-N
XLogP2.48
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.48
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)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519724
4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873876
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136920950
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
3-butyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519827
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
4-[(Z)-(2-bromophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 5398593
4-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672875
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873871
4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110341517

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 136798663) is 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C\c1ccccc1O.
What is the InChIKey of 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QOIQSNLKKQGVFN-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-5-11-14-15-12(18)16(11)13-8-9-6-3-4-7-10(9)17/h3-4,6-8,17H,2,5H2,1H3,(H,15,18)/b13-8-.
What are the key properties of 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 262.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136798663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).