[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate

C17H13IN4O4 — CID 169404065

IUPAC[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(I)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H13IN4O4/c1-25-12-8-10(13-14(16(19)23)21-22-20-13)7-11(18)15(12)26-17(24)9-5-3-2-4-6-9/h2-8H,1H3,(H2,19,23)(H,20,21,22)
InChIKeyZDIUDWKNINRRPO-UHFFFAOYSA-N
MW464.22 g/mol
LogP2.40
Rot. Bonds5

About [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate

[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate (PubChem CID 169404065) has the molecular formula C17H13IN4O4 and a molecular weight of 464.22 g/mol. Its IUPAC name is [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
PubChem CID169404065
Molecular FormulaC17H13IN4O4
Molecular Weight464.22 g/mol
Exact Mass464.00
IUPAC Name[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(I)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H13IN4O4/c1-25-12-8-10(13-14(16(19)23)21-22-20-13)7-11(18)15(12)26-17(24)9-5-3-2-4-6-9/h2-8H,1H3,(H2,19,23)(H,20,21,22)
InChIKeyZDIUDWKNINRRPO-UHFFFAOYSA-N
XLogP2.40
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.22
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
CID 169404005
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 169403892
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
CID 169404014
[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 4-methylbenzoate
CID 169403764
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169403795
[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate
CID 169403763
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169401067
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
CID 169404077
5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404020
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
CID 169402123

Frequently Asked Questions

What is the IUPAC name of [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate?
The IUPAC name of [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate (CID 169404065) is [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate.
What is the SMILES notation for [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate?
The canonical SMILES for [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate is COc1cc(-c2n[nH]nc2C(N)=O)cc(I)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate?
The InChIKey is ZDIUDWKNINRRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O4/c1-25-12-8-10(13-14(16(19)23)21-22-20-13)7-11(18)15(12)26-17(24)9-5-3-2-4-6-9/h2-8H,1H3,(H2,19,23)(H,20,21,22).
What are the key properties of [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate?
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate has a molecular weight of 464.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate is sourced from PubChem (CID 169404065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).