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

C15H20N4S — CID 7673534

IUPAC3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(CC)cc1
InChIInChI=1S/C15H20N4S/c1-3-5-6-14-17-18-15(20)19(14)16-11-13-9-7-12(4-2)8-10-13/h7-11H,3-6H2,1-2H3,(H,18,20)/b16-11-
InChIKeyHVAXQUNMWXRMCJ-WJDWOHSUSA-N
MW288.42 g/mol
LogP3.73
Rot. Bonds6

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

3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 7673534) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID7673534
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(CC)cc1
InChIInChI=1S/C15H20N4S/c1-3-5-6-14-17-18-15(20)19(14)16-11-13-9-7-12(4-2)8-10-13/h7-11H,3-6H2,1-2H3,(H,18,20)/b16-11-
InChIKeyHVAXQUNMWXRMCJ-WJDWOHSUSA-N
XLogP3.73
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858506
3-butyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110337536
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136873888
3-butyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673510
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
3-butyl-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538552
3-butyl-4-[(Z)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519839

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 7673534) is 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1/N=C\c1ccc(CC)cc1.
What is the InChIKey of 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HVAXQUNMWXRMCJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C15H20N4S/c1-3-5-6-14-17-18-15(20)19(14)16-11-13-9-7-12(4-2)8-10-13/h7-11H,3-6H2,1-2H3,(H,18,20)/b16-11-.
What are the key properties of 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 288.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7673534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).