3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C13H13F3N4S — CID 71894610

IUPAC3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SC2CCCc3ccccc32)nnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4S/c14-13(15,16)11-18-19-12(20(11)17)21-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,17H2
InChIKeyOPIXZFZKNYHDFX-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.18
Rot. Bonds2

About 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 71894610) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID71894610
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SC2CCCc3ccccc32)nnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4S/c14-13(15,16)11-18-19-12(20(11)17)21-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,17H2
InChIKeyOPIXZFZKNYHDFX-UHFFFAOYSA-N
XLogP3.18
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine with MolForge

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Related Compounds

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7845470
1-(2,6-dimethylphenyl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]tetrazole
CID 52531160
3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole
CID 51954872
1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112830184
2,2,2-trifluoroethyl N-[2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)ethyl]carbamate
CID 56583651
1,2-dichlorobenzene;(1S)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 142874609
5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 13125681
N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide
CID 70276223
5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)pyrazine-2-carbonitrile
CID 133491170
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875230
4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)pyrimidine-5-carbonitrile
CID 46484122
3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420650

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 71894610) is 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SC2CCCc3ccccc32)nnc1C(F)(F)F.
What is the InChIKey of 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is OPIXZFZKNYHDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c14-13(15,16)11-18-19-12(20(11)17)21-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,17H2.
What are the key properties of 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 314.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 71894610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).