3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol

C13H23N3O — CID 82222710

IUPAC3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol
SMILESCC(C)(C)C1CCc2c(nnn2CCCO)C1
InChIInChI=1S/C13H23N3O/c1-13(2,3)10-5-6-12-11(9-10)14-15-16(12)7-4-8-17/h10,17H,4-9H2,1-3H3
InChIKeyJORYUSNXGHKTQZ-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.81
Rot. Bonds3

About 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol

3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol (PubChem CID 82222710) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol
PubChem CID82222710
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol
SMILESCC(C)(C)C1CCc2c(nnn2CCCO)C1
InChIInChI=1S/C13H23N3O/c1-13(2,3)10-5-6-12-11(9-10)14-15-16(12)7-4-8-17/h10,17H,4-9H2,1-3H3
InChIKeyJORYUSNXGHKTQZ-UHFFFAOYSA-N
XLogP1.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol?
The IUPAC name of 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol (CID 82222710) is 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol.
What is the SMILES notation for 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol?
The canonical SMILES for 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol is CC(C)(C)C1CCc2c(nnn2CCCO)C1.
What is the InChIKey of 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol?
The InChIKey is JORYUSNXGHKTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2,3)10-5-6-12-11(9-10)14-15-16(12)7-4-8-17/h10,17H,4-9H2,1-3H3.
What are the key properties of 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol?
3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol has a molecular weight of 237.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)propan-1-ol is sourced from PubChem (CID 82222710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).