5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole

C10H11N3O2S — CID 17186050

IUPAC5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole
SMILESO=S(=O)(CCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C10H11N3O2S/c14-16(15,10-11-8-12-13-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,11,12,13)
InChIKeyVEABVYHGTAQWNZ-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.82
Rot. Bonds4

About 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole

5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole (PubChem CID 17186050) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole
PubChem CID17186050
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole
SMILESO=S(=O)(CCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C10H11N3O2S/c14-16(15,10-11-8-12-13-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,11,12,13)
InChIKeyVEABVYHGTAQWNZ-UHFFFAOYSA-N
XLogP0.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
1-phenyl-N-(1,2,4-triazol-4-yl)methanesulfonamide
CID 669300
3-(2-Chloro-phenylmethanesulfonyl)-1H-[1,2,4]triazole
CID 941704
3-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-1,2,4-triazole
CID 1487593
3-[(2-chloro-6-fluorobenzyl)sulfonyl]-1H-1,2,4-triazole
CID 1487597
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
3-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925
5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
CID 665060
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile
CID 2385678

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole (CID 17186050) is 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole is O=S(=O)(CCc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole?
The InChIKey is VEABVYHGTAQWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c14-16(15,10-11-8-12-13-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,11,12,13).
What are the key properties of 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole?
5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole has a molecular weight of 237.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethylsulfonyl)-1H-1,2,4-triazole is sourced from PubChem (CID 17186050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).