1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid

C11H10IN5O4 — CID 66065445

IUPAC1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc(I)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H10IN5O4/c12-7-1-2-8(10(5-7)17(20)21)13-3-4-16-6-9(11(18)19)14-15-16/h1-2,5-6,13H,3-4H2,(H,18,19)
InChIKeyRHDPTFQMLOCTNX-UHFFFAOYSA-N
MW403.14 g/mol
LogP1.60
Rot. Bonds6

About 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid

1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 66065445) has the molecular formula C11H10IN5O4 and a molecular weight of 403.14 g/mol. Its IUPAC name is 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid
PubChem CID66065445
Molecular FormulaC11H10IN5O4
Molecular Weight403.14 g/mol
Exact Mass402.98
IUPAC Name1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc(I)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H10IN5O4/c12-7-1-2-8(10(5-7)17(20)21)13-3-4-16-6-9(11(18)19)14-15-16/h1-2,5-6,13H,3-4H2,(H,18,19)
InChIKeyRHDPTFQMLOCTNX-UHFFFAOYSA-N
XLogP1.60
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.14
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103518971
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
1-[2-(4-fluoro-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498582
1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498770
1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498350
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
4-iodo-N-(3-methylsulfanylbutyl)-2-nitroaniline
CID 113494051
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid (CID 66065445) is 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNc2ccc(I)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is RHDPTFQMLOCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN5O4/c12-7-1-2-8(10(5-7)17(20)21)13-3-4-16-6-9(11(18)19)14-15-16/h1-2,5-6,13H,3-4H2,(H,18,19).
What are the key properties of 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 403.14 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66065445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).