5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole

C11H13N3OS — CID 86792638

IUPAC5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole
SMILESCSCCOc1ccccc1-c1ncn[nH]1
InChIInChI=1S/C11H13N3OS/c1-16-7-6-15-10-5-3-2-4-9(10)11-12-8-13-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14)
InChIKeyPBDOFTAVOKXTIF-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.21
Rot. Bonds5

About 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole

5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole (PubChem CID 86792638) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole
PubChem CID86792638
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole
SMILESCSCCOc1ccccc1-c1ncn[nH]1
InChIInChI=1S/C11H13N3OS/c1-16-7-6-15-10-5-3-2-4-9(10)11-12-8-13-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14)
InChIKeyPBDOFTAVOKXTIF-UHFFFAOYSA-N
XLogP2.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole (CID 86792638) is 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole is CSCCOc1ccccc1-c1ncn[nH]1.
What is the InChIKey of 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole?
The InChIKey is PBDOFTAVOKXTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-16-7-6-15-10-5-3-2-4-9(10)11-12-8-13-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14).
What are the key properties of 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole?
5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole has a molecular weight of 235.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylsulfanylethoxy)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 86792638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).