3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid

C13H16N4O2 — CID 55152859

IUPAC3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1nnnc1C(C)(C)C
InChIInChI=1S/C13H16N4O2/c1-8-9(11(18)19)6-5-7-10(8)17-12(13(2,3)4)14-15-16-17/h5-7H,1-4H3,(H,18,19)
InChIKeyQMDSJKZUGNXQQP-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.97
Rot. Bonds2

About 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid

3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid (PubChem CID 55152859) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid
PubChem CID55152859
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1nnnc1C(C)(C)C
InChIInChI=1S/C13H16N4O2/c1-8-9(11(18)19)6-5-7-10(8)17-12(13(2,3)4)14-15-16-17/h5-7H,1-4H3,(H,18,19)
InChIKeyQMDSJKZUGNXQQP-UHFFFAOYSA-N
XLogP1.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid (CID 55152859) is 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-n1nnnc1C(C)(C)C.
What is the InChIKey of 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid?
The InChIKey is QMDSJKZUGNXQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-9(11(18)19)6-5-7-10(8)17-12(13(2,3)4)14-15-16-17/h5-7H,1-4H3,(H,18,19).
What are the key properties of 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid?
3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 55152859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).