3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid

C12H10IN3O4 — CID 169399771

IUPAC3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C12H10IN3O4/c1-2-20-12(19)10-9(14-16-15-10)6-3-7(11(17)18)5-8(13)4-6/h3-5H,2H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyMYMXTCODRJUNFJ-UHFFFAOYSA-N
MW387.13 g/mol
LogP1.95
Rot. Bonds4

About 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid

3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid (PubChem CID 169399771) has the molecular formula C12H10IN3O4 and a molecular weight of 387.13 g/mol. Its IUPAC name is 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid.

Molecular Properties

Compound Name3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
PubChem CID169399771
Molecular FormulaC12H10IN3O4
Molecular Weight387.13 g/mol
Exact Mass386.97
IUPAC Name3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C12H10IN3O4/c1-2-20-12(19)10-9(14-16-15-10)6-3-7(11(17)18)5-8(13)4-6/h3-5H,2H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyMYMXTCODRJUNFJ-UHFFFAOYSA-N
XLogP1.95
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-carbamoyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169402766
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399927
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169401067
ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401462
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399340
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid?
The IUPAC name of 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid (CID 169399771) is 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid.
What is the SMILES notation for 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid?
The canonical SMILES for 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid is CCOC(=O)c1n[nH]nc1-c1cc(I)cc(C(=O)O)c1.
What is the InChIKey of 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid?
The InChIKey is MYMXTCODRJUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O4/c1-2-20-12(19)10-9(14-16-15-10)6-3-7(11(17)18)5-8(13)4-6/h3-5H,2H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid?
3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid has a molecular weight of 387.13 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid is sourced from PubChem (CID 169399771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).