5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid

C9H10N4O3 — CID 63317708

IUPAC5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2ncn[nH]2)o1
InChIInChI=1S/C9H10N4O3/c14-9(15)7-2-1-6(16-7)3-10-4-8-11-5-12-13-8/h1-2,5,10H,3-4H2,(H,14,15)(H,11,12,13)
InChIKeyRDAUPHXIDZTINB-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.39
Rot. Bonds5

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

5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid (PubChem CID 63317708) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid
PubChem CID63317708
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2ncn[nH]2)o1
InChIInChI=1S/C9H10N4O3/c14-9(15)7-2-1-6(16-7)3-10-4-8-11-5-12-13-8/h1-2,5,10H,3-4H2,(H,14,15)(H,11,12,13)
InChIKeyRDAUPHXIDZTINB-UHFFFAOYSA-N
XLogP0.39
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid
CID 65347630
5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
CID 16782583
5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317797
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid
CID 78929695
5-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)furan-2-carboxamide
CID 60982681
1-(furan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 63204693
5-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 63316587
3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369713
N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54884726
5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid
CID 114698811
5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
CID 64548096

Frequently Asked Questions

What is the IUPAC name of 5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid (CID 63317708) is 5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNCc2ncn[nH]2)o1.
What is the InChIKey of 5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid?
The InChIKey is RDAUPHXIDZTINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c14-9(15)7-2-1-6(16-7)3-10-4-8-11-5-12-13-8/h1-2,5,10H,3-4H2,(H,14,15)(H,11,12,13).
What are the key properties of 5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid?
5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 0.39, 5 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-ylmethylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).