3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine

C16H19FN6O2S — CID 134003451

IUPAC3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1noc(CSc2nnc(COc3ccc(F)cc3)n2N)n1
InChIInChI=1S/C16H19FN6O2S/c1-16(2,3)14-19-13(25-22-14)9-26-15-21-20-12(23(15)18)8-24-11-6-4-10(17)5-7-11/h4-7H,8-9,18H2,1-3H3
InChIKeyZAMAQSRJLQCVFZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.68
Rot. Bonds6

About 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 134003451) has the molecular formula C16H19FN6O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID134003451
Molecular FormulaC16H19FN6O2S
Molecular Weight378.43 g/mol
Exact Mass378.13
IUPAC Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1noc(CSc2nnc(COc3ccc(F)cc3)n2N)n1
InChIInChI=1S/C16H19FN6O2S/c1-16(2,3)14-19-13(25-22-14)9-26-15-21-20-12(23(15)18)8-24-11-6-4-10(17)5-7-11/h4-7H,8-9,18H2,1-3H3
InChIKeyZAMAQSRJLQCVFZ-UHFFFAOYSA-N
XLogP2.68
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 31716902
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24630165
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104
3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 24661599
3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718851
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 46583488
[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313722
ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33093664

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (CID 134003451) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is CC(C)(C)c1noc(CSc2nnc(COc3ccc(F)cc3)n2N)n1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is ZAMAQSRJLQCVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O2S/c1-16(2,3)14-19-13(25-22-14)9-26-15-21-20-12(23(15)18)8-24-11-6-4-10(17)5-7-11/h4-7H,8-9,18H2,1-3H3.
What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 378.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 134003451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).