3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H22N4O — CID 146586301

IUPAC3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)N(Cc1n[nH]c(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C11H22N4O/c1-10(2,3)15(11(4,5)6)7-8-12-9(16)14-13-8/h7H2,1-6H3,(H2,12,13,14,16)
InChIKeyARACCSTZVMYMTL-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.50
Rot. Bonds2

About 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 146586301) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID146586301
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)N(Cc1n[nH]c(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C11H22N4O/c1-10(2,3)15(11(4,5)6)7-8-12-9(16)14-13-8/h7H2,1-6H3,(H2,12,13,14,16)
InChIKeyARACCSTZVMYMTL-UHFFFAOYSA-N
XLogP1.50
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Tert-butyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 89949587
3-[(4-Methylpiperazin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135769981
3-[(Propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135843071
3-(Propylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135973756
3-(1-Tert-butylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136007959
3-[(Tert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136027289
3-[(Ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 160255000
4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one
CID 164585124
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-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one
CID 81481257
3-(2-aminopropan-2-yl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81481420

Frequently Asked Questions

What is the IUPAC name of 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 146586301) is 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)N(Cc1n[nH]c(=O)[nH]1)C(C)(C)C.
What is the InChIKey of 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ARACCSTZVMYMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-10(2,3)15(11(4,5)6)7-8-12-9(16)14-13-8/h7H2,1-6H3,(H2,12,13,14,16).
What are the key properties of 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 226.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 146586301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).