4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole

C10H13N3S2 — CID 68516741

IUPAC4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole
SMILESCSCc1cn(CCc2cccs2)nn1
InChIInChI=1S/C10H13N3S2/c1-14-8-9-7-13(12-11-9)5-4-10-3-2-6-15-10/h2-3,6-7H,4-5,8H2,1H3
InChIKeyHTUUXGBMLKAWIH-UHFFFAOYSA-N
MW239.37 g/mol
LogP2.45
Rot. Bonds5

About 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole

4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole (PubChem CID 68516741) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole
PubChem CID68516741
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole
SMILESCSCc1cn(CCc2cccs2)nn1
InChIInChI=1S/C10H13N3S2/c1-14-8-9-7-13(12-11-9)5-4-10-3-2-6-15-10/h2-3,6-7H,4-5,8H2,1H3
InChIKeyHTUUXGBMLKAWIH-UHFFFAOYSA-N
XLogP2.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole?
The IUPAC name of 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole (CID 68516741) is 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole.
What is the SMILES notation for 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole?
The canonical SMILES for 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole is CSCc1cn(CCc2cccs2)nn1.
What is the InChIKey of 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole?
The InChIKey is HTUUXGBMLKAWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-14-8-9-7-13(12-11-9)5-4-10-3-2-6-15-10/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole?
4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole has a molecular weight of 239.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-1-(2-thiophen-2-ylethyl)triazole is sourced from PubChem (CID 68516741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).