1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid

C12H11ClN4O4 — CID 43381081

IUPAC1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O4/c1-2-3-9-11(12(18)19)14-15-16(9)10-6-7(13)4-5-8(10)17(20)21/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyJTMUFOKROFBROR-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.48
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid

1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 43381081) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
PubChem CID43381081
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O4/c1-2-3-9-11(12(18)19)14-15-16(9)10-6-7(13)4-5-8(10)17(20)21/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyJTMUFOKROFBROR-UHFFFAOYSA-N
XLogP2.48
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.48
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

1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138
5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381065
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 28811222
1-(5-chloro-2-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381233
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid (CID 43381081) is 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is JTMUFOKROFBROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-2-3-9-11(12(18)19)14-15-16(9)10-6-7(13)4-5-8(10)17(20)21/h4-6H,2-3H2,1H3,(H,18,19).
What are the key properties of 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid?
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 310.70 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 43381081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).