3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole

C17H17N3OS — CID 78827340

IUPAC3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
SMILESCOCCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-21-12-13-22-17-19-18-16(14-8-4-2-5-9-14)20(17)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyBQHZMJWLXHLGBR-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.67
Rot. Bonds6

About 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole

3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole (PubChem CID 78827340) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
PubChem CID78827340
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
SMILESCOCCSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-21-12-13-22-17-19-18-16(14-8-4-2-5-9-14)20(17)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyBQHZMJWLXHLGBR-UHFFFAOYSA-N
XLogP3.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.67
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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Related Compounds

3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 3544760
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole (CID 78827340) is 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole is COCCSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole?
The InChIKey is BQHZMJWLXHLGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-12-13-22-17-19-18-16(14-8-4-2-5-9-14)20(17)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole?
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 78827340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).