5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide

C8H7IN4OS — CID 78949501

IUPAC5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide
SMILESCc1nc(NC(=O)c2csc(I)c2)n[nH]1
InChIInChI=1S/C8H7IN4OS/c1-4-10-8(13-12-4)11-7(14)5-2-6(9)15-3-5/h2-3H,1H3,(H2,10,11,12,13,14)
InChIKeyXKHZPMXZAPCTRI-UHFFFAOYSA-N
MW334.14 g/mol
LogP2.03
Rot. Bonds2

About 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide

5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide (PubChem CID 78949501) has the molecular formula C8H7IN4OS and a molecular weight of 334.14 g/mol. Its IUPAC name is 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide
PubChem CID78949501
Molecular FormulaC8H7IN4OS
Molecular Weight334.14 g/mol
Exact Mass333.94
IUPAC Name5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide
SMILESCc1nc(NC(=O)c2csc(I)c2)n[nH]1
InChIInChI=1S/C8H7IN4OS/c1-4-10-8(13-12-4)11-7(14)5-2-6(9)15-3-5/h2-3H,1H3,(H2,10,11,12,13,14)
InChIKeyXKHZPMXZAPCTRI-UHFFFAOYSA-N
XLogP2.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide (CID 78949501) is 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide is Cc1nc(NC(=O)c2csc(I)c2)n[nH]1.
What is the InChIKey of 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide?
The InChIKey is XKHZPMXZAPCTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN4OS/c1-4-10-8(13-12-4)11-7(14)5-2-6(9)15-3-5/h2-3H,1H3,(H2,10,11,12,13,14).
What are the key properties of 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide?
5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide has a molecular weight of 334.14 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-3-carboxamide is sourced from PubChem (CID 78949501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).