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

C13H16N4S — CID 6858506

IUPAC3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N/n2c(CC)n[nH]c2=S)cc1
InChIInChI=1S/C13H16N4S/c1-3-10-5-7-11(8-6-10)9-14-17-12(4-2)15-16-13(17)18/h5-9H,3-4H2,1-2H3,(H,16,18)/b14-9+
InChIKeyRQMYLTJCTCZUNU-NTEUORMPSA-N
MW260.37 g/mol
LogP2.95
Rot. Bonds4

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

3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858506) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858506
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N/n2c(CC)n[nH]c2=S)cc1
InChIInChI=1S/C13H16N4S/c1-3-10-5-7-11(8-6-10)9-14-17-12(4-2)15-16-13(17)18/h5-9H,3-4H2,1-2H3,(H,16,18)/b14-9+
InChIKeyRQMYLTJCTCZUNU-NTEUORMPSA-N
XLogP2.95
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.95
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-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
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-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
4-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 20997834
3-ethyl-4-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316392
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425221
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858506) is 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1ccc(/C=N/n2c(CC)n[nH]c2=S)cc1.
What is the InChIKey of 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RQMYLTJCTCZUNU-NTEUORMPSA-N. The full InChI is InChI=1S/C13H16N4S/c1-3-10-5-7-11(8-6-10)9-14-17-12(4-2)15-16-13(17)18/h5-9H,3-4H2,1-2H3,(H,16,18)/b14-9+.
What are the key properties of 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 260.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).