5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid

C11H10ClN5O4 — CID 103122023

IUPAC5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H10ClN5O4/c12-8-3-7(17(20)21)2-1-6(8)5-16-9(4-13)10(11(18)19)14-15-16/h1-3H,4-5,13H2,(H,18,19)
InChIKeyDGRYMINJHADQQD-UHFFFAOYSA-N
MW311.69 g/mol
LogP1.04
Rot. Bonds5

About 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 103122023) has the molecular formula C11H10ClN5O4 and a molecular weight of 311.69 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid
PubChem CID103122023
Molecular FormulaC11H10ClN5O4
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H10ClN5O4/c12-8-3-7(17(20)21)2-1-6(8)5-16-9(4-13)10(11(18)19)14-15-16/h1-3H,4-5,13H2,(H,18,19)
InChIKeyDGRYMINJHADQQD-UHFFFAOYSA-N
XLogP1.04
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 134125289
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 81443917
5-(aminomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103121711
1-[(2-chloro-5-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645693
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119485212
5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103121713
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid (CID 103122023) is 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is DGRYMINJHADQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O4/c12-8-3-7(17(20)21)2-1-6(8)5-16-9(4-13)10(11(18)19)14-15-16/h1-3H,4-5,13H2,(H,18,19).
What are the key properties of 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 311.69 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103122023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).