[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C12H20N6OS — CID 63313722

IUPAC[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1nc(C(C)(C)C)no1
InChIInChI=1S/C12H20N6OS/c1-5-18-8(6-13)15-16-11(18)20-7-9-14-10(17-19-9)12(2,3)4/h5-7,13H2,1-4H3
InChIKeySDIXTEVAJFGLNS-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.73
Rot. Bonds5

About [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313722) has the molecular formula C12H20N6OS and a molecular weight of 296.40 g/mol. Its IUPAC name is [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313722
Molecular FormulaC12H20N6OS
Molecular Weight296.40 g/mol
Exact Mass296.14
IUPAC Name[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1nc(C(C)(C)C)no1
InChIInChI=1S/C12H20N6OS/c1-5-18-8(6-13)15-16-11(18)20-7-9-14-10(17-19-9)12(2,3)4/h5-7,13H2,1-4H3
InChIKeySDIXTEVAJFGLNS-UHFFFAOYSA-N
XLogP1.73
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 63313722) is [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1nc(C(C)(C)C)no1.
What is the InChIKey of [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is SDIXTEVAJFGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS/c1-5-18-8(6-13)15-16-11(18)20-7-9-14-10(17-19-9)12(2,3)4/h5-7,13H2,1-4H3.
What are the key properties of [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 296.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).