4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid

C13H13N3O4 — CID 82203769

IUPAC4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid
SMILESCOCc1c(C=O)nnn1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13N3O4/c1-20-8-12-11(7-17)14-15-16(12)6-9-2-4-10(5-3-9)13(18)19/h2-5,7H,6,8H2,1H3,(H,18,19)
InChIKeyJLIMUYYAIXOQTQ-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.98
Rot. Bonds6

About 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid

4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid (PubChem CID 82203769) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid
PubChem CID82203769
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid
SMILESCOCc1c(C=O)nnn1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13N3O4/c1-20-8-12-11(7-17)14-15-16(12)6-9-2-4-10(5-3-9)13(18)19/h2-5,7H,6,8H2,1H3,(H,18,19)
InChIKeyJLIMUYYAIXOQTQ-UHFFFAOYSA-N
XLogP0.98
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid (CID 82203769) is 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid is COCc1c(C=O)nnn1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid?
The InChIKey is JLIMUYYAIXOQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-20-8-12-11(7-17)14-15-16(12)6-9-2-4-10(5-3-9)13(18)19/h2-5,7H,6,8H2,1H3,(H,18,19).
What are the key properties of 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid?
4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 82203769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).