1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole

C12H15N3OS — CID 2199640

IUPAC1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole
SMILESc1ccc(SCCOCCn2cncn2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-4-12(5-3-1)17-9-8-16-7-6-15-11-13-10-14-15/h1-5,10-11H,6-9H2
InChIKeyFGQFRSCVOCTMHM-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole

1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole (PubChem CID 2199640) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole
PubChem CID2199640
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole
SMILESc1ccc(SCCOCCn2cncn2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-4-12(5-3-1)17-9-8-16-7-6-15-11-13-10-14-15/h1-5,10-11H,6-9H2
InChIKeyFGQFRSCVOCTMHM-UHFFFAOYSA-N
XLogP2.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole (CID 2199640) is 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole is c1ccc(SCCOCCn2cncn2)cc1.
What is the InChIKey of 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole?
The InChIKey is FGQFRSCVOCTMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-4-12(5-3-1)17-9-8-16-7-6-15-11-13-10-14-15/h1-5,10-11H,6-9H2.
What are the key properties of 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole?
1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole has a molecular weight of 249.34 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylsulfanylethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 2199640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).