2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline

C12H17N5O — CID 55034348

IUPAC2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline
SMILESCOc1ccc(-n2nnnc2C(C)(C)C)c(N)c1
InChIInChI=1S/C12H17N5O/c1-12(2,3)11-14-15-16-17(11)10-6-5-8(18-4)7-9(10)13/h5-7H,13H2,1-4H3
InChIKeyPAIVZIOEGWNCKW-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.55
Rot. Bonds2

About 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline

2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline (PubChem CID 55034348) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline.

Molecular Properties

Compound Name2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline
PubChem CID55034348
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline
SMILESCOc1ccc(-n2nnnc2C(C)(C)C)c(N)c1
InChIInChI=1S/C12H17N5O/c1-12(2,3)11-14-15-16-17(11)10-6-5-8(18-4)7-9(10)13/h5-7H,13H2,1-4H3
InChIKeyPAIVZIOEGWNCKW-UHFFFAOYSA-N
XLogP1.55
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline?
The IUPAC name of 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline (CID 55034348) is 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline.
What is the SMILES notation for 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline?
The canonical SMILES for 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline is COc1ccc(-n2nnnc2C(C)(C)C)c(N)c1.
What is the InChIKey of 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline?
The InChIKey is PAIVZIOEGWNCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-12(2,3)11-14-15-16-17(11)10-6-5-8(18-4)7-9(10)13/h5-7H,13H2,1-4H3.
What are the key properties of 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline?
2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline has a molecular weight of 247.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline is sourced from PubChem (CID 55034348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).