5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole

C15H15N3S — CID 91686966

IUPAC5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C15H15N3S/c1-2-14-16-15(18-17-14)19-10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,2,10H2,1H3,(H,16,17,18)
InChIKeyJHYIVNQFVWMZKT-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.81
Rot. Bonds4

About 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole

5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 91686966) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
PubChem CID91686966
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C15H15N3S/c1-2-14-16-15(18-17-14)19-10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,2,10H2,1H3,(H,16,17,18)
InChIKeyJHYIVNQFVWMZKT-UHFFFAOYSA-N
XLogP3.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole (CID 91686966) is 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole is CCc1nc(SCc2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is JHYIVNQFVWMZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-2-14-16-15(18-17-14)19-10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,2,10H2,1H3,(H,16,17,18).
What are the key properties of 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 269.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 91686966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).