3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one

C11H22N4O — CID 102655054

IUPAC3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@H](N)c1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C11H22N4O/c1-10(2,3)7(12)8-13-14-9(16)15(8)11(4,5)6/h7H,12H2,1-6H3,(H,14,16)/t7-/m1/s1
InChIKeyMTYQKBXAWPEDDH-SSDOTTSWSA-N
MW226.32 g/mol
LogP1.37
Rot. Bonds1

About 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one (PubChem CID 102655054) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one
PubChem CID102655054
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@H](N)c1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C11H22N4O/c1-10(2,3)7(12)8-13-14-9(16)15(8)11(4,5)6/h7H,12H2,1-6H3,(H,14,16)/t7-/m1/s1
InChIKeyMTYQKBXAWPEDDH-SSDOTTSWSA-N
XLogP1.37
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655064
3-(2-aminopropan-2-yl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81480288
4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 81480471
3-(2-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 81480633
3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 81481246
3-(2-aminopropan-2-yl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81481420
3-(1-aminoethyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81482013
3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 81488150
3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 102654935
3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102654936
3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 102654940
3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 102654947

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one (CID 102655054) is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one is CC(C)(C)[C@H](N)c1n[nH]c(=O)n1C(C)(C)C.
What is the InChIKey of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is MTYQKBXAWPEDDH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H22N4O/c1-10(2,3)7(12)8-13-14-9(16)15(8)11(4,5)6/h7H,12H2,1-6H3,(H,14,16)/t7-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 226.32 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-tert-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).