4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

C14H13N3S — CID 115389682

IUPAC4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIInChI=1S/C14H13N3S/c1-2-17-13(15-16-14(17)18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H,16,18)
InChIKeyLAPPZJNNVQHVKG-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.78
Rot. Bonds2

About 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115389682) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115389682
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIInChI=1S/C14H13N3S/c1-2-17-13(15-16-14(17)18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H,16,18)
InChIKeyLAPPZJNNVQHVKG-UHFFFAOYSA-N
XLogP3.78
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 141071987
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 94830222
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972
4-ethyl-3-(5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 756797
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (CID 115389682) is 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc3ccccc3c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LAPPZJNNVQHVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-2-17-13(15-16-14(17)18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H,16,18).
What are the key properties of 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.35 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).