ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate

C12H12IN3O3 — CID 169401473

IUPACethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(I)c1OC
InChIInChI=1S/C12H12IN3O3/c1-3-19-12(17)10-9(14-16-15-10)7-5-4-6-8(13)11(7)18-2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyPXFYXJIQAXRJCH-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.26
Rot. Bonds4

About ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401473) has the molecular formula C12H12IN3O3 and a molecular weight of 373.15 g/mol. Its IUPAC name is ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401473
Molecular FormulaC12H12IN3O3
Molecular Weight373.15 g/mol
Exact Mass372.99
IUPAC Nameethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(I)c1OC
InChIInChI=1S/C12H12IN3O3/c1-3-19-12(17)10-9(14-16-15-10)7-5-4-6-8(13)11(7)18-2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyPXFYXJIQAXRJCH-UHFFFAOYSA-N
XLogP2.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400705
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400127
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
CID 169400307
ethyl 5-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400669
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate (CID 169401473) is ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(I)c1OC.
What is the InChIKey of ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is PXFYXJIQAXRJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O3/c1-3-19-12(17)10-9(14-16-15-10)7-5-4-6-8(13)11(7)18-2/h4-6H,3H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 373.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).