2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol

C15H12F3N3OS — CID 90796650

IUPAC2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOCCSc1nnc(C(F)(F)F)n1-c1cccc2ccccc12
InChIInChI=1S/C15H12F3N3OS/c16-15(17,18)13-19-20-14(23-9-8-22)21(13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,22H,8-9H2
InChIKeyNGKMHCBIGJQOBW-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.52
Rot. Bonds4

About 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol

2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol (PubChem CID 90796650) has the molecular formula C15H12F3N3OS and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
PubChem CID90796650
Molecular FormulaC15H12F3N3OS
Molecular Weight339.34 g/mol
Exact Mass339.07
IUPAC Name2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOCCSc1nnc(C(F)(F)F)n1-c1cccc2ccccc12
InChIInChI=1S/C15H12F3N3OS/c16-15(17,18)13-19-20-14(23-9-8-22)21(13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,22H,8-9H2
InChIKeyNGKMHCBIGJQOBW-UHFFFAOYSA-N
XLogP3.52
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[4-[3,5-bis(trifluoromethyl)phenyl]-5-(1-naphthylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2732002
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
3-[5-Methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
CID 155461366
3-(5-Methylsulfanyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 155461385
3-[(1,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 2738640
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7845437
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7845439
2-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]ethan-1-OL
CID 20896463
2-{[4-(3,4-dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1319628
2-{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(naphthalen-1-yl)acetamide
CID 1499300
2-[[4-(4-Fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 12674119
2-[[5-Methyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074551

Frequently Asked Questions

What is the IUPAC name of 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol (CID 90796650) is 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol is OCCSc1nnc(C(F)(F)F)n1-c1cccc2ccccc12.
What is the InChIKey of 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The InChIKey is NGKMHCBIGJQOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3OS/c16-15(17,18)13-19-20-14(23-9-8-22)21(13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,22H,8-9H2.
What are the key properties of 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol has a molecular weight of 339.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-naphthalen-1-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 90796650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).