3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

C14H17N3OS — CID 60561783

IUPAC3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESCCOCCSc1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C14H17N3OS/c1-2-18-10-11-19-14-15-13(16-17-14)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,15,16,17)/b9-8+
InChIKeyIMGAVOYSYPNMSA-CMDGGOBGSA-N
MW275.38 g/mol
LogP3.10
Rot. Bonds7

About 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (PubChem CID 60561783) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
PubChem CID60561783
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESCCOCCSc1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C14H17N3OS/c1-2-18-10-11-19-14-15-13(16-17-14)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,15,16,17)/b9-8+
InChIKeyIMGAVOYSYPNMSA-CMDGGOBGSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.10
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 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (CID 60561783) is 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is CCOCCSc1n[nH]c(/C=C/c2ccccc2)n1.
What is the InChIKey of 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The InChIKey is IMGAVOYSYPNMSA-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-18-10-11-19-14-15-13(16-17-14)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,15,16,17)/b9-8+.
What are the key properties of 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole has a molecular weight of 275.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 60561783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).