3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole

C13H19N3O2S2 — CID 57475433

IUPAC3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOCCCn1c(SCCOC)nnc1-c1cccs1
InChIInChI=1S/C13H19N3O2S2/c1-17-7-4-6-16-12(11-5-3-9-19-11)14-15-13(16)20-10-8-18-2/h3,5,9H,4,6-8,10H2,1-2H3
InChIKeyDXLSNMWLJNIWCG-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.78
Rot. Bonds9

About 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole

3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 57475433) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID57475433
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOCCCn1c(SCCOC)nnc1-c1cccs1
InChIInChI=1S/C13H19N3O2S2/c1-17-7-4-6-16-12(11-5-3-9-19-11)14-15-13(16)20-10-8-18-2/h3,5,9H,4,6-8,10H2,1-2H3
InChIKeyDXLSNMWLJNIWCG-UHFFFAOYSA-N
XLogP2.78
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole (CID 57475433) is 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole is COCCCn1c(SCCOC)nnc1-c1cccs1.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is DXLSNMWLJNIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-17-7-4-6-16-12(11-5-3-9-19-11)14-15-13(16)20-10-8-18-2/h3,5,9H,4,6-8,10H2,1-2H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole?
3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 313.45 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 57475433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).