(5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine

C11H25N3 — CID 126658213

IUPAC(5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine
SMILESC[C@@H]1NNC(C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C11H25N3/c1-8-12-13-9(10(2,3)4)14(8)11(5,6)7/h8-9,12-13H,1-7H3/t8-,9?/m1/s1
InChIKeyXMSWWWKMNFWQNB-VEDVMXKPSA-N
MW199.34 g/mol
LogP1.91
Rot. Bonds

About (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine

(5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine (PubChem CID 126658213) has the molecular formula C11H25N3 and a molecular weight of 199.34 g/mol. Its IUPAC name is (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine.

Molecular Properties

Compound Name(5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine
PubChem CID126658213
Molecular FormulaC11H25N3
Molecular Weight199.34 g/mol
Exact Mass199.20
IUPAC Name(5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine
SMILESC[C@@H]1NNC(C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C11H25N3/c1-8-12-13-9(10(2,3)4)14(8)11(5,6)7/h8-9,12-13H,1-7H3/t8-,9?/m1/s1
InChIKeyXMSWWWKMNFWQNB-VEDVMXKPSA-N
XLogP1.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6S)-1,4-ditert-butyl-2,6-dimethylpiperidine
CID 164846076
3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane
CID 138627504
CID 6398001
CID 6398001
N-tert-butyl-1-(1-tert-butyl-3-methylaziridin-2-yl)methanimine
CID 12847761
1-tert-butyl-2-hydroxy-5-methylimidazolidin-4-one
CID 143088402
2-tert-butyl-3,5,6-trimethyl-1,3-diazinan-4-one
CID 22959831
2,3-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 146177033
2,3-ditert-butyl-2-azabicyclo[2.2.2]octane
CID 71075636
6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane
CID 176728426
3,4-ditert-butyl-5-ethylmorpholine
CID 70884419
4,5-ditert-butyltriazolidine
CID 140612842
(4,5-ditert-butylmorpholin-3-yl)methanol
CID 148550763

Frequently Asked Questions

What is the IUPAC name of (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine?
The IUPAC name of (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine (CID 126658213) is (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine.
What is the SMILES notation for (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine?
The canonical SMILES for (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine is C[C@@H]1NNC(C(C)(C)C)N1C(C)(C)C.
What is the InChIKey of (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine?
The InChIKey is XMSWWWKMNFWQNB-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H25N3/c1-8-12-13-9(10(2,3)4)14(8)11(5,6)7/h8-9,12-13H,1-7H3/t8-,9?/m1/s1.
What are the key properties of (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine?
(5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine has a molecular weight of 199.34 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,4-ditert-butyl-5-methyl-1,2,4-triazolidine is sourced from PubChem (CID 126658213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).