1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C11H11N5O5 — CID 79311718

IUPAC1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3ccc([N+](=O)[O-])o3)C2)nn1
InChIInChI=1S/C11H11N5O5/c17-11(18)9-6-15(13-12-9)7-3-14(4-7)5-8-1-2-10(21-8)16(19)20/h1-2,6-7H,3-5H2,(H,17,18)
InChIKeyNGMIBPSWQYAFGZ-UHFFFAOYSA-N
MW293.24 g/mol
LogP0.53
Rot. Bonds5

About 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311718) has the molecular formula C11H11N5O5 and a molecular weight of 293.24 g/mol. Its IUPAC name is 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311718
Molecular FormulaC11H11N5O5
Molecular Weight293.24 g/mol
Exact Mass293.08
IUPAC Name1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3ccc([N+](=O)[O-])o3)C2)nn1
InChIInChI=1S/C11H11N5O5/c17-11(18)9-6-15(13-12-9)7-3-14(4-7)5-8-1-2-10(21-8)16(19)20/h1-2,6-7H,3-5H2,(H,17,18)
InChIKeyNGMIBPSWQYAFGZ-UHFFFAOYSA-N
XLogP0.53
TPSA127.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone
CID 62580535
1-[(5-Nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642833
5-(Difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
CID 102644675
1-[2-[Furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 121864118
1-[1-[(5-Nitrofuran-2-yl)methyl]triazol-4-yl]ethanol
CID 81444674
Diethyl 2-methyl-2-[[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]methyl]propanedioate
CID 117794082
1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
CID 19405978
1-[2-[Methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]triazole-4-carboxylic acid
CID 43526406
1-[2-[Furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43527051
1-[2-(Furan-2-ylmethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55030988
1-[2-[Ethyl(furan-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61423264
1-[2-[Cyclopropyl(furan-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61597274

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79311718) is 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(Cc3ccc([N+](=O)[O-])o3)C2)nn1.
What is the InChIKey of 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is NGMIBPSWQYAFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O5/c17-11(18)9-6-15(13-12-9)7-3-14(4-7)5-8-1-2-10(21-8)16(19)20/h1-2,6-7H,3-5H2,(H,17,18).
What are the key properties of 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 293.24 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-nitrofuran-2-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).