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

C15H14N4S — CID 6876778

IUPAC3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cccc2ccccc12
InChIInChI=1S/C15H14N4S/c1-2-14-17-18-15(20)19(14)16-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,2H2,1H3,(H,18,20)/b16-10+
InChIKeyWKQZZWCJNCETGI-MHWRWJLKSA-N
MW282.37 g/mol
LogP3.54
Rot. Bonds3

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

3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6876778) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6876778
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cccc2ccccc12
InChIInChI=1S/C15H14N4S/c1-2-14-17-18-15(20)19(14)16-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,2H2,1H3,(H,18,20)/b16-10+
InChIKeyWKQZZWCJNCETGI-MHWRWJLKSA-N
XLogP3.54
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 6876778) is 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1cccc2ccccc12.
What is the InChIKey of 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WKQZZWCJNCETGI-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H14N4S/c1-2-14-17-18-15(20)19(14)16-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,2H2,1H3,(H,18,20)/b16-10+.
What are the key properties of 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 282.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6876778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).