1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one

C12H21N5OS — CID 154098288

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one
SMILESCCN1CN(C)CN(c2nnc(C(C)(C)C)s2)C1=O
InChIInChI=1S/C12H21N5OS/c1-6-16-7-15(5)8-17(11(16)18)10-14-13-9(19-10)12(2,3)4/h6-8H2,1-5H3
InChIKeyXMZJZULLQHUIGG-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.94
Rot. Bonds2

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one (PubChem CID 154098288) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one
PubChem CID154098288
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one
SMILESCCN1CN(C)CN(c2nnc(C(C)(C)C)s2)C1=O
InChIInChI=1S/C12H21N5OS/c1-6-16-7-15(5)8-17(11(16)18)10-14-13-9(19-10)12(2,3)4/h6-8H2,1-5H3
InChIKeyXMZJZULLQHUIGG-UHFFFAOYSA-N
XLogP1.94
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one (CID 154098288) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one is CCN1CN(C)CN(c2nnc(C(C)(C)C)s2)C1=O.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one?
The InChIKey is XMZJZULLQHUIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-6-16-7-15(5)8-17(11(16)18)10-14-13-9(19-10)12(2,3)4/h6-8H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one has a molecular weight of 283.40 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-ethyl-5-methyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 154098288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).