5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide

C14H15IN4O3 — CID 169404077

IUPAC5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
SMILESC=CCOc1c(I)cc(-c2n[nH]nc2C(N)=O)cc1OCC
InChIInChI=1S/C14H15IN4O3/c1-3-5-22-13-9(15)6-8(7-10(13)21-4-2)11-12(14(16)20)18-19-17-11/h3,6-7H,1,4-5H2,2H3,(H2,16,20)(H,17,18,19)
InChIKeyOECRUEYSWSYEJU-UHFFFAOYSA-N
MW414.20 g/mol
LogP2.14
Rot. Bonds7

About 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide

5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide (PubChem CID 169404077) has the molecular formula C14H15IN4O3 and a molecular weight of 414.20 g/mol. Its IUPAC name is 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
PubChem CID169404077
Molecular FormulaC14H15IN4O3
Molecular Weight414.20 g/mol
Exact Mass414.02
IUPAC Name5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
SMILESC=CCOc1c(I)cc(-c2n[nH]nc2C(N)=O)cc1OCC
InChIInChI=1S/C14H15IN4O3/c1-3-5-22-13-9(15)6-8(7-10(13)21-4-2)11-12(14(16)20)18-19-17-11/h3,6-7H,1,4-5H2,2H3,(H2,16,20)(H,17,18,19)
InChIKeyOECRUEYSWSYEJU-UHFFFAOYSA-N
XLogP2.14
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169403417
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 169403892
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 169403495
3-ethoxy-5-iodo-4-prop-2-enoxybenzoate
CID 8707183
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169401067
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
CID 169404014
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
CID 169404065
5-(4-cyclopentyloxy-3-ethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402963
4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589244
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403821
3-iodo-5-methoxy-4-prop-2-enoxybenzamide
CID 27186888

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide (CID 169404077) is 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide is C=CCOc1c(I)cc(-c2n[nH]nc2C(N)=O)cc1OCC.
What is the InChIKey of 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide?
The InChIKey is OECRUEYSWSYEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O3/c1-3-5-22-13-9(15)6-8(7-10(13)21-4-2)11-12(14(16)20)18-19-17-11/h3,6-7H,1,4-5H2,2H3,(H2,16,20)(H,17,18,19).
What are the key properties of 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide?
5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide has a molecular weight of 414.20 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).