ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate

C11H11IN4O2 — CID 66287784

IUPACethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(I)ccc2N)n[nH]1
InChIInChI=1S/C11H11IN4O2/c1-2-18-11(17)10-14-9(15-16-10)7-5-6(12)3-4-8(7)13/h3-5H,2,13H2,1H3,(H,14,15,16)
InChIKeyLOULUDFNZJZQQO-UHFFFAOYSA-N
MW358.14 g/mol
LogP1.84
Rot. Bonds3

About ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 66287784) has the molecular formula C11H11IN4O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID66287784
Molecular FormulaC11H11IN4O2
Molecular Weight358.14 g/mol
Exact Mass357.99
IUPAC Nameethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(I)ccc2N)n[nH]1
InChIInChI=1S/C11H11IN4O2/c1-2-18-11(17)10-14-9(15-16-10)7-5-6(12)3-4-8(7)13/h3-5H,2,13H2,1H3,(H,14,15,16)
InChIKeyLOULUDFNZJZQQO-UHFFFAOYSA-N
XLogP1.84
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 3-(5-amino-2,4-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66289247
4-iodo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 63111031
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate
CID 66289865
ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate
CID 59026787
ethyl 3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381782
ethyl 3-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381738
ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 115370123
ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82832838
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 63381732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate (CID 66287784) is ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cc(I)ccc2N)n[nH]1.
What is the InChIKey of ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is LOULUDFNZJZQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O2/c1-2-18-11(17)10-14-9(15-16-10)7-5-6(12)3-4-8(7)13/h3-5H,2,13H2,1H3,(H,14,15,16).
What are the key properties of ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 358.14 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 66287784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).