3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine

C15H23N5O2S — CID 71995451

IUPAC3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1cnc(CSc2nnc(C3CCOCC3)n2N)o1
InChIInChI=1S/C15H23N5O2S/c1-15(2,3)11-8-17-12(22-11)9-23-14-19-18-13(20(14)16)10-4-6-21-7-5-10/h8,10H,4-7,9,16H2,1-3H3
InChIKeyIIFFDQVFMGGMGA-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.46
Rot. Bonds4

About 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine

3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine (PubChem CID 71995451) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine
PubChem CID71995451
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1cnc(CSc2nnc(C3CCOCC3)n2N)o1
InChIInChI=1S/C15H23N5O2S/c1-15(2,3)11-8-17-12(22-11)9-23-14-19-18-13(20(14)16)10-4-6-21-7-5-10/h8,10H,4-7,9,16H2,1-3H3
InChIKeyIIFFDQVFMGGMGA-UHFFFAOYSA-N
XLogP2.46
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine (CID 71995451) is 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine is CC(C)(C)c1cnc(CSc2nnc(C3CCOCC3)n2N)o1.
What is the InChIKey of 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine?
The InChIKey is IIFFDQVFMGGMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-15(2,3)11-8-17-12(22-11)9-23-14-19-18-13(20(14)16)10-4-6-21-7-5-10/h8,10H,4-7,9,16H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine?
3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine has a molecular weight of 337.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(oxan-4-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 71995451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).