2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine

C17H18N4O2S — CID 50970750

IUPAC2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine
SMILESCS(=O)(=O)Cc1nc(CCc2ccccc2)nn1-c1ccccn1
InChIInChI=1S/C17H18N4O2S/c1-24(22,23)13-17-19-15(11-10-14-7-3-2-4-8-14)20-21(17)16-9-5-6-12-18-16/h2-9,12H,10-11,13H2,1H3
InChIKeyCOUNNZUWMQOOHD-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.99
Rot. Bonds6

About 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine

2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine (PubChem CID 50970750) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine.

Molecular Properties

Compound Name2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine
PubChem CID50970750
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine
SMILESCS(=O)(=O)Cc1nc(CCc2ccccc2)nn1-c1ccccn1
InChIInChI=1S/C17H18N4O2S/c1-24(22,23)13-17-19-15(11-10-14-7-3-2-4-8-14)20-21(17)16-9-5-6-12-18-16/h2-9,12H,10-11,13H2,1H3
InChIKeyCOUNNZUWMQOOHD-UHFFFAOYSA-N
XLogP1.99
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine?
The IUPAC name of 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine (CID 50970750) is 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine.
What is the SMILES notation for 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine?
The canonical SMILES for 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine is CS(=O)(=O)Cc1nc(CCc2ccccc2)nn1-c1ccccn1.
What is the InChIKey of 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine?
The InChIKey is COUNNZUWMQOOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-24(22,23)13-17-19-15(11-10-14-7-3-2-4-8-14)20-21(17)16-9-5-6-12-18-16/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine?
2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine has a molecular weight of 342.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine is sourced from PubChem (CID 50970750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).