3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C11H11FN4S — CID 882466

IUPAC3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N=Cc1ccc(F)cc1
InChIInChI=1S/C11H11FN4S/c1-2-10-14-15-11(17)16(10)13-7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3,(H,15,17)
InChIKeyOGNRSFGGTGYKSX-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.52
Rot. Bonds3

About 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 882466) has the molecular formula C11H11FN4S and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID882466
Molecular FormulaC11H11FN4S
Molecular Weight250.30 g/mol
Exact Mass250.07
IUPAC Name3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N=Cc1ccc(F)cc1
InChIInChI=1S/C11H11FN4S/c1-2-10-14-15-11(17)16(10)13-7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3,(H,15,17)
InChIKeyOGNRSFGGTGYKSX-UHFFFAOYSA-N
XLogP2.52
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.52
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'}

Analyze 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858506
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
CID 6905568
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
3-ethyl-4-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316392
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
3-ethyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135569460
3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19587766
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
4-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 20997834

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 882466) is 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1N=Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OGNRSFGGTGYKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4S/c1-2-10-14-15-11(17)16(10)13-7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3,(H,15,17).
What are the key properties of 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 882466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).