5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid

C12H10N4O3 — CID 143076391

IUPAC5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNc3ncn[nH]3)ccc2o1
InChIInChI=1S/C12H10N4O3/c17-11(18)10-4-8-3-7(1-2-9(8)19-10)5-13-12-14-6-15-16-12/h1-4,6H,5H2,(H,17,18)(H2,13,14,15,16)
InChIKeyONWNQHUUYANZSV-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.86
Rot. Bonds4

About 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid

5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 143076391) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID143076391
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNc3ncn[nH]3)ccc2o1
InChIInChI=1S/C12H10N4O3/c17-11(18)10-4-8-3-7(1-2-9(8)19-10)5-13-12-14-6-15-16-12/h1-4,6H,5H2,(H,17,18)(H2,13,14,15,16)
InChIKeyONWNQHUUYANZSV-UHFFFAOYSA-N
XLogP1.86
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 143076391) is 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(CNc3ncn[nH]3)ccc2o1.
What is the InChIKey of 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is ONWNQHUUYANZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-11(18)10-4-8-3-7(1-2-9(8)19-10)5-13-12-14-6-15-16-12/h1-4,6H,5H2,(H,17,18)(H2,13,14,15,16).
What are the key properties of 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1H-1,2,4-triazol-5-ylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 143076391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).