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

C13H21N5OS — CID 65299071

IUPAC2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCc2ncc(C(C)(C)C)o2)n1CCN
InChIInChI=1S/C13H21N5OS/c1-9-16-17-12(18(9)6-5-14)20-8-11-15-7-10(19-11)13(2,3)4/h7H,5-6,8,14H2,1-4H3
InChIKeyGQBIJZXXWGRQHM-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.12
Rot. Bonds5

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

2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65299071) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
PubChem CID65299071
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCc2ncc(C(C)(C)C)o2)n1CCN
InChIInChI=1S/C13H21N5OS/c1-9-16-17-12(18(9)6-5-14)20-8-11-15-7-10(19-11)13(2,3)4/h7H,5-6,8,14H2,1-4H3
InChIKeyGQBIJZXXWGRQHM-UHFFFAOYSA-N
XLogP2.12
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine (CID 65299071) is 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCc2ncc(C(C)(C)C)o2)n1CCN.
What is the InChIKey of 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is GQBIJZXXWGRQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-9-16-17-12(18(9)6-5-14)20-8-11-15-7-10(19-11)13(2,3)4/h7H,5-6,8,14H2,1-4H3.
What are the key properties of 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 295.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65299071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).