3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid

C12H12N4O4 — CID 107460595

IUPAC3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H12N4O4/c17-12(18)6-3-10-8-15(14-13-10)7-9-1-4-11(5-2-9)16(19)20/h1-2,4-5,8H,3,6-7H2,(H,17,18)
InChIKeyLTRZPMQGZHHKJL-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.25
Rot. Bonds6

About 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid

3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460595) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460595
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H12N4O4/c17-12(18)6-3-10-8-15(14-13-10)7-9-1-4-11(5-2-9)16(19)20/h1-2,4-5,8H,3,6-7H2,(H,17,18)
InChIKeyLTRZPMQGZHHKJL-UHFFFAOYSA-N
XLogP1.25
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460604
1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione
CID 56958684
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid (CID 107460595) is 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is LTRZPMQGZHHKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c17-12(18)6-3-10-8-15(14-13-10)7-9-1-4-11(5-2-9)16(19)20/h1-2,4-5,8H,3,6-7H2,(H,17,18).
What are the key properties of 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).