N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide

C9H9IN4O2S — CID 104818342

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide
SMILESCCOc1n[nH]c(NC(=O)c2csc(I)c2)n1
InChIInChI=1S/C9H9IN4O2S/c1-2-16-9-12-8(13-14-9)11-7(15)5-3-6(10)17-4-5/h3-4H,2H2,1H3,(H2,11,12,13,14,15)
InChIKeyQSJHEKUHCMHIST-UHFFFAOYSA-N
MW364.17 g/mol
LogP2.12
Rot. Bonds4

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide (PubChem CID 104818342) has the molecular formula C9H9IN4O2S and a molecular weight of 364.17 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide
PubChem CID104818342
Molecular FormulaC9H9IN4O2S
Molecular Weight364.17 g/mol
Exact Mass363.95
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide
SMILESCCOc1n[nH]c(NC(=O)c2csc(I)c2)n1
InChIInChI=1S/C9H9IN4O2S/c1-2-16-9-12-8(13-14-9)11-7(15)5-3-6(10)17-4-5/h3-4H,2H2,1H3,(H2,11,12,13,14,15)
InChIKeyQSJHEKUHCMHIST-UHFFFAOYSA-N
XLogP2.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide (CID 104818342) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide is CCOc1n[nH]c(NC(=O)c2csc(I)c2)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide?
The InChIKey is QSJHEKUHCMHIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4O2S/c1-2-16-9-12-8(13-14-9)11-7(15)5-3-6(10)17-4-5/h3-4H,2H2,1H3,(H2,11,12,13,14,15).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide has a molecular weight of 364.17 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 104818342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).