6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H13N3O3 — CID 167746436

IUPAC6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCn1ncc(-c2ccc3c(c2)CC(C(=O)O)CO3)n1
InChIInChI=1S/C13H13N3O3/c1-16-14-6-11(15-16)8-2-3-12-9(4-8)5-10(7-19-12)13(17)18/h2-4,6,10H,5,7H2,1H3,(H,17,18)
InChIKeyAXJSYPFNECFHPD-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.12
Rot. Bonds2

About 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 167746436) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID167746436
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCn1ncc(-c2ccc3c(c2)CC(C(=O)O)CO3)n1
InChIInChI=1S/C13H13N3O3/c1-16-14-6-11(15-16)8-2-3-12-9(4-8)5-10(7-19-12)13(17)18/h2-4,6,10H,5,7H2,1H3,(H,17,18)
InChIKeyAXJSYPFNECFHPD-UHFFFAOYSA-N
XLogP1.12
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 167746436) is 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid is Cn1ncc(-c2ccc3c(c2)CC(C(=O)O)CO3)n1.
What is the InChIKey of 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is AXJSYPFNECFHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-14-6-11(15-16)8-2-3-12-9(4-8)5-10(7-19-12)13(17)18/h2-4,6,10H,5,7H2,1H3,(H,17,18).
What are the key properties of 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 167746436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).