1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one

C13H18N4O2 — CID 121300558

IUPAC1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one
SMILESCC(C)(C)c1cccc(-n2nnn(CCO)c2=O)c1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)10-5-4-6-11(9-10)17-12(19)16(7-8-18)14-15-17/h4-6,9,18H,7-8H2,1-3H3
InChIKeyDEMYITSDFVRQNG-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.72
Rot. Bonds3

About 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one

1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one (PubChem CID 121300558) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one
PubChem CID121300558
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one
SMILESCC(C)(C)c1cccc(-n2nnn(CCO)c2=O)c1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)10-5-4-6-11(9-10)17-12(19)16(7-8-18)14-15-17/h4-6,9,18H,7-8H2,1-3H3
InChIKeyDEMYITSDFVRQNG-UHFFFAOYSA-N
XLogP0.72
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-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

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one?
The IUPAC name of 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one (CID 121300558) is 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one.
What is the SMILES notation for 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one?
The canonical SMILES for 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one is CC(C)(C)c1cccc(-n2nnn(CCO)c2=O)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one?
The InChIKey is DEMYITSDFVRQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)10-5-4-6-11(9-10)17-12(19)16(7-8-18)14-15-17/h4-6,9,18H,7-8H2,1-3H3.
What are the key properties of 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one?
1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one has a molecular weight of 262.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-4-(2-hydroxyethyl)tetrazol-5-one is sourced from PubChem (CID 121300558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).