5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole

C17H23N3OS — CID 72929314

IUPAC5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
SMILESCSCc1nc(C2CCOCC2)nn1CCc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-22-13-16-18-17(15-8-11-21-12-9-15)19-20(16)10-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
InChIKeyWIZDKZIUIANHPA-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.28
Rot. Bonds6

About 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole

5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole (PubChem CID 72929314) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
PubChem CID72929314
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
SMILESCSCc1nc(C2CCOCC2)nn1CCc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-22-13-16-18-17(15-8-11-21-12-9-15)19-20(16)10-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
InChIKeyWIZDKZIUIANHPA-UHFFFAOYSA-N
XLogP3.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72853709
1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 131914682
1-ethyl-3-(oxan-4-yl)-5-(5-phenoxyfuran-2-yl)-1,2,4-triazole
CID 72877481
2-[3-(oxan-4-yl)-5-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 163309210
(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97451960
3-[[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72906414
N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 90395155
2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
CID 72902764
1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane
CID 131899572
(1S)-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 103832338
[1-benzyl-5-chloro-3-(oxan-4-yl)pyrazol-4-yl]methanol
CID 165493173
5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole
CID 74250876

Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole (CID 72929314) is 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole is CSCc1nc(C2CCOCC2)nn1CCc1ccccc1.
What is the InChIKey of 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is WIZDKZIUIANHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-22-13-16-18-17(15-8-11-21-12-9-15)19-20(16)10-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3.
What are the key properties of 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole?
5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 317.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 72929314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).