5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid

C13H13N3O3 — CID 167931978

IUPAC5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2ccc3c(c2)CCOC3)n1
InChIInChI=1S/C13H13N3O3/c1-16-14-11(12(15-16)13(17)18)9-2-3-10-7-19-5-4-8(10)6-9/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyWRIFVYNCUVPFMA-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.25
Rot. Bonds2

About 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid

5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid (PubChem CID 167931978) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid
PubChem CID167931978
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2ccc3c(c2)CCOC3)n1
InChIInChI=1S/C13H13N3O3/c1-16-14-11(12(15-16)13(17)18)9-2-3-10-7-19-5-4-8(10)6-9/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyWRIFVYNCUVPFMA-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid (CID 167931978) is 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid is Cn1nc(C(=O)O)c(-c2ccc3c(c2)CCOC3)n1.
What is the InChIKey of 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid?
The InChIKey is WRIFVYNCUVPFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-14-11(12(15-16)13(17)18)9-2-3-10-7-19-5-4-8(10)6-9/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid?
5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 167931978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).