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

C14H10F3N3S — CID 91686963

IUPAC3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(SCc2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)12-18-13(20-19-12)21-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,18,19,20)
InChIKeyYTSRUOBEQNGPQG-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.27
Rot. Bonds3

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

3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 91686963) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID91686963
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(SCc2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)12-18-13(20-19-12)21-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,18,19,20)
InChIKeyYTSRUOBEQNGPQG-UHFFFAOYSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 91686963) is 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1nc(SCc2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is YTSRUOBEQNGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S/c15-14(16,17)12-18-13(20-19-12)21-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,18,19,20).
What are the key properties of 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 309.32 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 91686963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).