4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole

C9H11N3S — CID 112718188

IUPAC4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole
SMILESCc1ccsc1CCc1cn[nH]n1
InChIInChI=1S/C9H11N3S/c1-7-4-5-13-9(7)3-2-8-6-10-12-11-8/h4-6H,2-3H2,1H3,(H,10,11,12)
InChIKeyREYUXZYTBSSDDE-UHFFFAOYSA-N
MW193.28 g/mol
LogP1.96
Rot. Bonds3

About 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole

4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole (PubChem CID 112718188) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole
PubChem CID112718188
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole
SMILESCc1ccsc1CCc1cn[nH]n1
InChIInChI=1S/C9H11N3S/c1-7-4-5-13-9(7)3-2-8-6-10-12-11-8/h4-6H,2-3H2,1H3,(H,10,11,12)
InChIKeyREYUXZYTBSSDDE-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole?
The IUPAC name of 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole (CID 112718188) is 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole.
What is the SMILES notation for 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole?
The canonical SMILES for 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole is Cc1ccsc1CCc1cn[nH]n1.
What is the InChIKey of 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole?
The InChIKey is REYUXZYTBSSDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-7-4-5-13-9(7)3-2-8-6-10-12-11-8/h4-6H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole?
4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole has a molecular weight of 193.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole is sourced from PubChem (CID 112718188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).