1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole

C12H17N3S — CID 112718225

IUPAC1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole
SMILESCCc1ccc(CCc2cn(CC)nn2)s1
InChIInChI=1S/C12H17N3S/c1-3-11-7-8-12(16-11)6-5-10-9-15(4-2)14-13-10/h7-9H,3-6H2,1-2H3
InChIKeyMEUQCZAKYXJTGA-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.71
Rot. Bonds5

About 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole

1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole (PubChem CID 112718225) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole
PubChem CID112718225
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole
SMILESCCc1ccc(CCc2cn(CC)nn2)s1
InChIInChI=1S/C12H17N3S/c1-3-11-7-8-12(16-11)6-5-10-9-15(4-2)14-13-10/h7-9H,3-6H2,1-2H3
InChIKeyMEUQCZAKYXJTGA-UHFFFAOYSA-N
XLogP2.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole?
The IUPAC name of 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole (CID 112718225) is 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole.
What is the SMILES notation for 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole?
The canonical SMILES for 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole is CCc1ccc(CCc2cn(CC)nn2)s1.
What is the InChIKey of 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole?
The InChIKey is MEUQCZAKYXJTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-11-7-8-12(16-11)6-5-10-9-15(4-2)14-13-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole?
1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole has a molecular weight of 235.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole is sourced from PubChem (CID 112718225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).