3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C9H18N4O2 — CID 136689793

IUPAC3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCN(Cc1n[nH]c(=O)[nH]1)CC(C)(C)O
InChIInChI=1S/C9H18N4O2/c1-4-13(6-9(2,3)15)5-7-10-8(14)12-11-7/h15H,4-6H2,1-3H3,(H2,10,11,12,14)
InChIKeyQTCFAUQTOKOYEP-UHFFFAOYSA-N
MW214.27 g/mol
LogP-0.31
Rot. Bonds5

About 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136689793) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136689793
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCN(Cc1n[nH]c(=O)[nH]1)CC(C)(C)O
InChIInChI=1S/C9H18N4O2/c1-4-13(6-9(2,3)15)5-7-10-8(14)12-11-7/h15H,4-6H2,1-3H3,(H2,10,11,12,14)
InChIKeyQTCFAUQTOKOYEP-UHFFFAOYSA-N
XLogP-0.31
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136689793) is 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCN(Cc1n[nH]c(=O)[nH]1)CC(C)(C)O.
What is the InChIKey of 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QTCFAUQTOKOYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-4-13(6-9(2,3)15)5-7-10-8(14)12-11-7/h15H,4-6H2,1-3H3,(H2,10,11,12,14).
What are the key properties of 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 214.27 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136689793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).