2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate

C17H15N3O2S — CID 8570389

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
SMILESO=C(OCCSc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C17H15N3O2S/c21-16(14-9-5-2-6-10-14)22-11-12-23-17-18-15(19-20-17)13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19,20)
InChIKeyYTKLVQYRTQDDNA-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.42
Rot. Bonds6

About 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate (PubChem CID 8570389) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
PubChem CID8570389
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
SMILESO=C(OCCSc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C17H15N3O2S/c21-16(14-9-5-2-6-10-14)22-11-12-23-17-18-15(19-20-17)13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19,20)
InChIKeyYTKLVQYRTQDDNA-UHFFFAOYSA-N
XLogP3.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
CID 4266132
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
N-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 7896619
(2R)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine;hydrochloride
CID 22858328
methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 8848779
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908480
N-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041
1-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8571035

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate (CID 8570389) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate is O=C(OCCSc1n[nH]c(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate?
The InChIKey is YTKLVQYRTQDDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-16(14-9-5-2-6-10-14)22-11-12-23-17-18-15(19-20-17)13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19,20).
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate has a molecular weight of 325.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate is sourced from PubChem (CID 8570389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).