5-[(3-tert-butylphenyl)methyl]-2H-tetrazole

C12H16N4 — CID 176700607

IUPAC5-[(3-tert-butylphenyl)methyl]-2H-tetrazole
SMILESCC(C)(C)c1cccc(Cc2nn[nH]n2)c1
InChIInChI=1S/C12H16N4/c1-12(2,3)10-6-4-5-9(7-10)8-11-13-15-16-14-11/h4-7H,8H2,1-3H3,(H,13,14,15,16)
InChIKeyHTJNEPPHTQUKHT-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.09
Rot. Bonds2

About 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole

5-[(3-tert-butylphenyl)methyl]-2H-tetrazole (PubChem CID 176700607) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(3-tert-butylphenyl)methyl]-2H-tetrazole
PubChem CID176700607
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name5-[(3-tert-butylphenyl)methyl]-2H-tetrazole
SMILESCC(C)(C)c1cccc(Cc2nn[nH]n2)c1
InChIInChI=1S/C12H16N4/c1-12(2,3)10-6-4-5-9(7-10)8-11-13-15-16-14-11/h4-7H,8H2,1-3H3,(H,13,14,15,16)
InChIKeyHTJNEPPHTQUKHT-UHFFFAOYSA-N
XLogP2.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole?
The IUPAC name of 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole (CID 176700607) is 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole.
What is the SMILES notation for 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole?
The canonical SMILES for 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole is CC(C)(C)c1cccc(Cc2nn[nH]n2)c1.
What is the InChIKey of 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole?
The InChIKey is HTJNEPPHTQUKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-12(2,3)10-6-4-5-9(7-10)8-11-13-15-16-14-11/h4-7H,8H2,1-3H3,(H,13,14,15,16).
What are the key properties of 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole?
5-[(3-tert-butylphenyl)methyl]-2H-tetrazole has a molecular weight of 216.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butylphenyl)methyl]-2H-tetrazole is sourced from PubChem (CID 176700607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).