3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole

C16H18N4O2S — CID 97225951

IUPAC3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1C[S@@](=O)[C@@H](C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H18N4O2S/c1-11-15(12(2)22-18-11)10-23(21)13(3)16-9-20(19-17-16)14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3/t13-,23+/m0/s1
InChIKeyGQXIVEJOMNARLE-ZAMGYDSWSA-N
MW330.41 g/mol
LogP2.88
Rot. Bonds5

About 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole (PubChem CID 97225951) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole
PubChem CID97225951
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1C[S@@](=O)[C@@H](C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H18N4O2S/c1-11-15(12(2)22-18-11)10-23(21)13(3)16-9-20(19-17-16)14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3/t13-,23+/m0/s1
InChIKeyGQXIVEJOMNARLE-ZAMGYDSWSA-N
XLogP2.88
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole (CID 97225951) is 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole is Cc1noc(C)c1C[S@@](=O)[C@@H](C)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole?
The InChIKey is GQXIVEJOMNARLE-ZAMGYDSWSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11-15(12(2)22-18-11)10-23(21)13(3)16-9-20(19-17-16)14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3/t13-,23+/m0/s1.
What are the key properties of 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole has a molecular weight of 330.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole is sourced from PubChem (CID 97225951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).