3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole

C16H17N5O3S — CID 86265016

IUPAC3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C16H17N5O3S/c1-11-16(12(2)24-18-11)25(22,23)20-8-14(9-20)21-10-15(17-19-21)13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3
InChIKeyYFPQNXMMHZESQQ-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.80
Rot. Bonds4

About 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 86265016) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole
PubChem CID86265016
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C16H17N5O3S/c1-11-16(12(2)24-18-11)25(22,23)20-8-14(9-20)21-10-15(17-19-21)13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3
InChIKeyYFPQNXMMHZESQQ-UHFFFAOYSA-N
XLogP1.80
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole (CID 86265016) is 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is YFPQNXMMHZESQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-11-16(12(2)24-18-11)25(22,23)20-8-14(9-20)21-10-15(17-19-21)13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 359.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 86265016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).