2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one

C10H19N3O2 — CID 164708140

IUPAC2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C(C)O)nn(C(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-6-12-8(7(2)14)11-13(9(12)15)10(3,4)5/h7,14H,6H2,1-5H3
InChIKeyJSGNSVQDPHFEED-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.87
Rot. Bonds2

About 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one

2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one (PubChem CID 164708140) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one
PubChem CID164708140
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C(C)O)nn(C(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-6-12-8(7(2)14)11-13(9(12)15)10(3,4)5/h7,14H,6H2,1-5H3
InChIKeyJSGNSVQDPHFEED-UHFFFAOYSA-N
XLogP0.87
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-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

2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
2-Tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164708136
4,5-Di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 176774013
4-tert-butyl-2-[(2S)-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 124088354
4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 130261459
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315
4-Ethyl-5-(1-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 154642351
2-Tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223163
2-Tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708137
2-Tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one
CID 164708139
4-Ethyl-5-(hydroxymethyl)-2-(3-methylhexan-3-yl)-1,2,4-triazol-3-one
CID 167226596

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one (CID 164708140) is 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one is CCn1c(C(C)O)nn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one?
The InChIKey is JSGNSVQDPHFEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-6-12-8(7(2)14)11-13(9(12)15)10(3,4)5/h7,14H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one?
2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one has a molecular weight of 213.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164708140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).