5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole

C13H18N4O — CID 126500099

IUPAC5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole
SMILESCOc1c(-c2nnnn2C)cccc1C(C)(C)C
InChIInChI=1S/C13H18N4O/c1-13(2,3)10-8-6-7-9(11(10)18-5)12-14-15-16-17(12)4/h6-8H,1-5H3
InChIKeyZIPCMJINOGHBEQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.18
Rot. Bonds2

About 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole

5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole (PubChem CID 126500099) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole.

Molecular Properties

Compound Name5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole
PubChem CID126500099
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole
SMILESCOc1c(-c2nnnn2C)cccc1C(C)(C)C
InChIInChI=1S/C13H18N4O/c1-13(2,3)10-8-6-7-9(11(10)18-5)12-14-15-16-17(12)4/h6-8H,1-5H3
InChIKeyZIPCMJINOGHBEQ-UHFFFAOYSA-N
XLogP2.18
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole?
The IUPAC name of 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole (CID 126500099) is 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole.
What is the SMILES notation for 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole?
The canonical SMILES for 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole is COc1c(-c2nnnn2C)cccc1C(C)(C)C.
What is the InChIKey of 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole?
The InChIKey is ZIPCMJINOGHBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-13(2,3)10-8-6-7-9(11(10)18-5)12-14-15-16-17(12)4/h6-8H,1-5H3.
What are the key properties of 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole?
5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole has a molecular weight of 246.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole is sourced from PubChem (CID 126500099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).