5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid

C14H12N4O3 — CID 104608356

IUPAC5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2cccc(-n3cnnc3)c2)c1
InChIInChI=1S/C14H12N4O3/c19-14(20)10-4-13(21-7-10)6-15-11-2-1-3-12(5-11)18-8-16-17-9-18/h1-5,7-9,15H,6H2,(H,19,20)
InChIKeyLIYCSSXWCWCCOL-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.17
Rot. Bonds5

About 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid

5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid (PubChem CID 104608356) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid
PubChem CID104608356
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2cccc(-n3cnnc3)c2)c1
InChIInChI=1S/C14H12N4O3/c19-14(20)10-4-13(21-7-10)6-15-11-2-1-3-12(5-11)18-8-16-17-9-18/h1-5,7-9,15H,6H2,(H,19,20)
InChIKeyLIYCSSXWCWCCOL-UHFFFAOYSA-N
XLogP2.17
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[3-(methoxycarbonylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608682
5-[[3-(2H-tetrazol-5-yl)anilino]methyl]furan-3-carboxylic acid
CID 104608500
5-[(quinoxalin-6-ylamino)methyl]furan-3-carboxylic acid
CID 104608670
5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608239
5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid
CID 113432526
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
CID 113432410
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]furan-3-carboxylic acid
CID 104607977
5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
CID 113432435
4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
CID 43691958
N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid (CID 104608356) is 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2cccc(-n3cnnc3)c2)c1.
What is the InChIKey of 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid?
The InChIKey is LIYCSSXWCWCCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c19-14(20)10-4-13(21-7-10)6-15-11-2-1-3-12(5-11)18-8-16-17-9-18/h1-5,7-9,15H,6H2,(H,19,20).
What are the key properties of 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid?
5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid has a molecular weight of 284.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1,2,4-triazol-4-yl)anilino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).