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

C13H19N3S — CID 112718224

IUPAC1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole
SMILESCCc1ccc(C(C)Cc2cn(CC)nn2)s1
InChIInChI=1S/C13H19N3S/c1-4-12-6-7-13(17-12)10(3)8-11-9-16(5-2)15-14-11/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyOGNXJEMGZHRKDG-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.27
Rot. Bonds5

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

1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole (PubChem CID 112718224) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole
PubChem CID112718224
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole
SMILESCCc1ccc(C(C)Cc2cn(CC)nn2)s1
InChIInChI=1S/C13H19N3S/c1-4-12-6-7-13(17-12)10(3)8-11-9-16(5-2)15-14-11/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyOGNXJEMGZHRKDG-UHFFFAOYSA-N
XLogP3.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.27
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)propyl]triazole?
The IUPAC name of 1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole (CID 112718224) is 1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole.
What is the SMILES notation for 1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole?
The canonical SMILES for 1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole is CCc1ccc(C(C)Cc2cn(CC)nn2)s1.
What is the InChIKey of 1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole?
The InChIKey is OGNXJEMGZHRKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-4-12-6-7-13(17-12)10(3)8-11-9-16(5-2)15-14-11/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole?
1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole has a molecular weight of 249.38 g/mol, XLogP of 3.27, 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)propyl]triazole is sourced from PubChem (CID 112718224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).