4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine

C13H16F3N5OS — CID 75384772

IUPAC4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C13H16F3N5OS/c1-8(2)21-11(17)19-20-12(21)23-6-9-3-4-10(18-5-9)22-7-13(14,15)16/h3-5,8H,6-7H2,1-2H3,(H2,17,19)
InChIKeyIWVYVDOJDRERLI-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.07
Rot. Bonds6

About 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine

4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 75384772) has the molecular formula C13H16F3N5OS and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID75384772
Molecular FormulaC13H16F3N5OS
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC Name4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C13H16F3N5OS/c1-8(2)21-11(17)19-20-12(21)23-6-9-3-4-10(18-5-9)22-7-13(14,15)16/h3-5,8H,6-7H2,1-2H3,(H2,17,19)
InChIKeyIWVYVDOJDRERLI-UHFFFAOYSA-N
XLogP3.07
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[2-(4-Fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 2432757
4-[4-Methyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2120139
3-(2-Phenoxyethylsulfanyl)-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 2076592
4-[4-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2415195
5-[4-Methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine
CID 2746426
2-[[4-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2746422
5-(3-Butan-2-ylsulfanyl-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 60333939
5-[5-[(4-Chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethoxy)pyridine
CID 2746425
2-((1-methyl-1H-tetrazol-5-yl)thio)-1-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)ethanone
CID 71798701
5-[(1-Tert-butyltetrazol-5-yl)sulfanylmethyl]-2-(2,2,2-trifluoroethoxy)pyridine
CID 71850201
2-[[4-ethyl-5-[6-(trifluoromethoxy)pyridin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006272
2-[[4-Ethyl-5-[2-(trifluoromethoxy)pyridin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 123308017

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine (CID 75384772) is 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is IWVYVDOJDRERLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5OS/c1-8(2)21-11(17)19-20-12(21)23-6-9-3-4-10(18-5-9)22-7-13(14,15)16/h3-5,8H,6-7H2,1-2H3,(H2,17,19).
What are the key properties of 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine?
4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 347.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 75384772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).