3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid

C14H16BrN5O3 — CID 136551511

IUPAC3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid
SMILESCC(C)(C)n1nnc(CNC(=O)c2cc(Br)cc(C(=O)O)c2)n1
InChIInChI=1S/C14H16BrN5O3/c1-14(2,3)20-18-11(17-19-20)7-16-12(21)8-4-9(13(22)23)6-10(15)5-8/h4-6H,7H2,1-3H3,(H,16,21)(H,22,23)
InChIKeyUJWZCNWOOLICPG-UHFFFAOYSA-N
MW382.22 g/mol
LogP1.82
Rot. Bonds4

About 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid

3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid (PubChem CID 136551511) has the molecular formula C14H16BrN5O3 and a molecular weight of 382.22 g/mol. Its IUPAC name is 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid
PubChem CID136551511
Molecular FormulaC14H16BrN5O3
Molecular Weight382.22 g/mol
Exact Mass381.04
IUPAC Name3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid
SMILESCC(C)(C)n1nnc(CNC(=O)c2cc(Br)cc(C(=O)O)c2)n1
InChIInChI=1S/C14H16BrN5O3/c1-14(2,3)20-18-11(17-19-20)7-16-12(21)8-4-9(13(22)23)6-10(15)5-8/h4-6H,7H2,1-3H3,(H,16,21)(H,22,23)
InChIKeyUJWZCNWOOLICPG-UHFFFAOYSA-N
XLogP1.82
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 145986323
CID 145986323
CID 167829243
CID 167829243
CID 61868505
CID 61868505
CID 61869112
CID 61869112
CID 121779341
CID 121779341
CID 121779356
CID 121779356
CID 136551632
CID 136551632
CID 146090585
CID 146090585
CID 167982092
CID 167982092

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid (CID 136551511) is 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid is CC(C)(C)n1nnc(CNC(=O)c2cc(Br)cc(C(=O)O)c2)n1.
What is the InChIKey of 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid?
The InChIKey is UJWZCNWOOLICPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O3/c1-14(2,3)20-18-11(17-19-20)7-16-12(21)8-4-9(13(22)23)6-10(15)5-8/h4-6H,7H2,1-3H3,(H,16,21)(H,22,23).
What are the key properties of 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid?
3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid has a molecular weight of 382.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-tert-butyltetrazol-5-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 136551511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).