3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid

C12H12N4O4 — CID 107460470

IUPAC3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
SMILESCc1c(-n2cc(CCC(=O)O)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-8-10(3-2-4-11(8)16(19)20)15-7-9(13-14-15)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyHNDYJWDBZNRKLT-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.50
Rot. Bonds5

About 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid

3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid (PubChem CID 107460470) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
PubChem CID107460470
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
SMILESCc1c(-n2cc(CCC(=O)O)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-8-10(3-2-4-11(8)16(19)20)15-7-9(13-14-15)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyHNDYJWDBZNRKLT-UHFFFAOYSA-N
XLogP1.50
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.50
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-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220510
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491
3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460478
3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441
3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
CID 82369417
3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
CID 114257631
3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid
CID 82369460
5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63981948
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60908050

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid (CID 107460470) is 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid is Cc1c(-n2cc(CCC(=O)O)nn2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid?
The InChIKey is HNDYJWDBZNRKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-8-10(3-2-4-11(8)16(19)20)15-7-9(13-14-15)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid?
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).