4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol

C14H21N3O2 — CID 171853413

IUPAC4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol
SMILESCC(C)(C)CC(C)(C)c1c(O)c(O)cc2n[nH]nc12
InChIInChI=1S/C14H21N3O2/c1-13(2,3)7-14(4,5)10-11-8(15-17-16-11)6-9(18)12(10)19/h6,18-19H,7H2,1-5H3,(H,15,16,17)
InChIKeyHNOCNJHCSMLQAX-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.08
Rot. Bonds2

About 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol

4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol (PubChem CID 171853413) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol.

Molecular Properties

Compound Name4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol
PubChem CID171853413
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol
SMILESCC(C)(C)CC(C)(C)c1c(O)c(O)cc2n[nH]nc12
InChIInChI=1S/C14H21N3O2/c1-13(2,3)7-14(4,5)10-11-8(15-17-16-11)6-9(18)12(10)19/h6,18-19H,7H2,1-5H3,(H,15,16,17)
InChIKeyHNOCNJHCSMLQAX-UHFFFAOYSA-N
XLogP3.08
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol?
The IUPAC name of 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol (CID 171853413) is 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol.
What is the SMILES notation for 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol?
The canonical SMILES for 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol is CC(C)(C)CC(C)(C)c1c(O)c(O)cc2n[nH]nc12.
What is the InChIKey of 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol?
The InChIKey is HNOCNJHCSMLQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-13(2,3)7-14(4,5)10-11-8(15-17-16-11)6-9(18)12(10)19/h6,18-19H,7H2,1-5H3,(H,15,16,17).
What are the key properties of 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol?
4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol has a molecular weight of 263.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazole-5,6-diol is sourced from PubChem (CID 171853413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).