5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole

C8H8IN3S — CID 79693894

IUPAC5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole
SMILESCCc1nc(-c2csc(I)c2)n[nH]1
InChIInChI=1S/C8H8IN3S/c1-2-7-10-8(12-11-7)5-3-6(9)13-4-5/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyLXMDLLPZTAGOLS-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.70
Rot. Bonds2

About 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole

5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole (PubChem CID 79693894) has the molecular formula C8H8IN3S and a molecular weight of 305.14 g/mol. Its IUPAC name is 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole
PubChem CID79693894
Molecular FormulaC8H8IN3S
Molecular Weight305.14 g/mol
Exact Mass304.95
IUPAC Name5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole
SMILESCCc1nc(-c2csc(I)c2)n[nH]1
InChIInChI=1S/C8H8IN3S/c1-2-7-10-8(12-11-7)5-3-6(9)13-4-5/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyLXMDLLPZTAGOLS-UHFFFAOYSA-N
XLogP2.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole
CID 107963141
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]methanamine
CID 114325427
3-(3-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 46398001
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
CID 63187974
4-ethyl-3-(5-iodothiophen-3-yl)-1,2-oxazol-5-amine
CID 79694069
4-ethyl-5-(5-iodothiophen-3-yl)-1,2-oxazol-3-amine
CID 79691236
5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
CID 169210060
5-(5-iodothiophen-3-yl)-4-methyl-1H-pyrazol-3-amine
CID 79693706
5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
CID 22627058
6-(5-ethyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62875217
5-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole
CID 62920233
5-propyl-3-thiophen-3-yl-1H-1,2,4-triazole
CID 61338670

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole (CID 79693894) is 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole is CCc1nc(-c2csc(I)c2)n[nH]1.
What is the InChIKey of 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole?
The InChIKey is LXMDLLPZTAGOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3S/c1-2-7-10-8(12-11-7)5-3-6(9)13-4-5/h3-4H,2H2,1H3,(H,10,11,12).
What are the key properties of 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole?
5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole has a molecular weight of 305.14 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(5-iodothiophen-3-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 79693894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).