2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid

C11H9ClN4O4 — CID 107461560

IUPAC2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cc(Cl)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H9ClN4O4/c12-8-1-2-10(16(19)20)7(3-8)5-15-6-9(13-14-15)4-11(17)18/h1-3,6H,4-5H2,(H,17,18)
InChIKeyVGHCVITVYRDETP-UHFFFAOYSA-N
MW296.67 g/mol
LogP1.52
Rot. Bonds5

About 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid

2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461560) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
PubChem CID107461560
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cc(Cl)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H9ClN4O4/c12-8-1-2-10(16(19)20)7(3-8)5-15-6-9(13-14-15)4-11(17)18/h1-3,6H,4-5H2,(H,17,18)
InChIKeyVGHCVITVYRDETP-UHFFFAOYSA-N
XLogP1.52
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 51.52
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'}

Analyze 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
CID 79580075
2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461700
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
1-[(5-chloro-2-nitrophenyl)methyl]pyrazol-4-ol
CID 116799335
2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 62402055
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
5-[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538723
1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193858
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
CID 62053947
[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 65318810

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid (CID 107461560) is 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2cc(Cl)ccc2[N+](=O)[O-])nn1.
What is the InChIKey of 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid?
The InChIKey is VGHCVITVYRDETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c12-8-1-2-10(16(19)20)7(3-8)5-15-6-9(13-14-15)4-11(17)18/h1-3,6H,4-5H2,(H,17,18).
What are the key properties of 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid?
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid has a molecular weight of 296.67 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).