2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid

C12H14N4O2 — CID 62083269

IUPAC2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid
SMILESCCCc1nnnn1-c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H14N4O2/c1-3-4-11-13-14-15-16(11)9-5-6-10(12(17)18)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyHPUQDMWCORYIIG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.62
Rot. Bonds4

About 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid

2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid (PubChem CID 62083269) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid
PubChem CID62083269
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid
SMILESCCCc1nnnn1-c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H14N4O2/c1-3-4-11-13-14-15-16(11)9-5-6-10(12(17)18)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyHPUQDMWCORYIIG-UHFFFAOYSA-N
XLogP1.62
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid (CID 62083269) is 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid is CCCc1nnnn1-c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid?
The InChIKey is HPUQDMWCORYIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-4-11-13-14-15-16(11)9-5-6-10(12(17)18)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid?
2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 62083269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).