4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole

C17H23N3OS — CID 124743751

IUPAC4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SC[C@@H]2CCC(C)(C)O2)n1Cc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-13-18-19-16(20(13)11-14-7-5-4-6-8-14)22-12-15-9-10-17(2,3)21-15/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyZEIWKJPQUQEAER-HNNXBMFYSA-N
MW317.46 g/mol
LogP3.68
Rot. Bonds5

About 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole

4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 124743751) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID124743751
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SC[C@@H]2CCC(C)(C)O2)n1Cc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-13-18-19-16(20(13)11-14-7-5-4-6-8-14)22-12-15-9-10-17(2,3)21-15/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyZEIWKJPQUQEAER-HNNXBMFYSA-N
XLogP3.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole with MolForge

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
CID 2476885
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 3228152
2-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenol
CID 116523197
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]ethanone
CID 55859452
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
3-methyl-5-(oxiran-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 134067110
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31840468

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole (CID 124743751) is 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole is Cc1nnc(SC[C@@H]2CCC(C)(C)O2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is ZEIWKJPQUQEAER-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-18-19-16(20(13)11-14-7-5-4-6-8-14)22-12-15-9-10-17(2,3)21-15/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole?
4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 317.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[(2S)-5,5-dimethyloxolan-2-yl]methylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 124743751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).