5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide

C18H13IN4O3 — CID 15999185

IUPAC5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(I)o4)cc3n2)cc1
InChIInChI=1S/C18H13IN4O3/c1-25-13-5-3-12(4-6-13)23-21-14-7-2-11(10-15(14)22-23)20-18(24)16-8-9-17(19)26-16/h2-10H,1H3,(H,20,24)
InChIKeyRWPRNHUVJFUEOF-UHFFFAOYSA-N
MW460.23 g/mol
LogP3.88
Rot. Bonds4

About 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide

5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide (PubChem CID 15999185) has the molecular formula C18H13IN4O3 and a molecular weight of 460.23 g/mol. Its IUPAC name is 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
PubChem CID15999185
Molecular FormulaC18H13IN4O3
Molecular Weight460.23 g/mol
Exact Mass460.00
IUPAC Name5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(I)o4)cc3n2)cc1
InChIInChI=1S/C18H13IN4O3/c1-25-13-5-3-12(4-6-13)23-21-14-7-2-11(10-15(14)22-23)20-18(24)16-8-9-17(19)26-16/h2-10H,1H3,(H,20,24)
InChIKeyRWPRNHUVJFUEOF-UHFFFAOYSA-N
XLogP3.88
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide (CID 15999185) is 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide is COc1ccc(-n2nc3ccc(NC(=O)c4ccc(I)o4)cc3n2)cc1.
What is the InChIKey of 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is RWPRNHUVJFUEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN4O3/c1-25-13-5-3-12(4-6-13)23-21-14-7-2-11(10-15(14)22-23)20-18(24)16-8-9-17(19)26-16/h2-10H,1H3,(H,20,24).
What are the key properties of 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 460.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 15999185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).