3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid

C13H14N4O3 — CID 82827132

IUPAC3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2nnnn2C2CC2)cccc1C(=O)O
InChIInChI=1S/C13H14N4O3/c1-8-10(13(18)19)3-2-4-11(8)20-7-12-14-15-16-17(12)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,18,19)
InChIKeyPDTWTABXMUMQAH-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.59
Rot. Bonds5

About 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid

3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid (PubChem CID 82827132) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid
PubChem CID82827132
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2nnnn2C2CC2)cccc1C(=O)O
InChIInChI=1S/C13H14N4O3/c1-8-10(13(18)19)3-2-4-11(8)20-7-12-14-15-16-17(12)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,18,19)
InChIKeyPDTWTABXMUMQAH-UHFFFAOYSA-N
XLogP1.59
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid?
The IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid (CID 82827132) is 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid is Cc1c(OCc2nnnn2C2CC2)cccc1C(=O)O.
What is the InChIKey of 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid?
The InChIKey is PDTWTABXMUMQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-10(13(18)19)3-2-4-11(8)20-7-12-14-15-16-17(12)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,18,19).
What are the key properties of 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid?
3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 82827132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).