[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine

C15H17N5O4S — CID 167874836

IUPAC[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine
SMILESCS(=O)(=O)c1cccc(OCc2cn(Cc3ncoc3CN)nn2)c1
InChIInChI=1S/C15H17N5O4S/c1-25(21,22)13-4-2-3-12(5-13)23-9-11-7-20(19-18-11)8-14-15(6-16)24-10-17-14/h2-5,7,10H,6,8-9,16H2,1H3
InChIKeyXCNDLQVKMMOMJK-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.76
Rot. Bonds7

About [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine

[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine (PubChem CID 167874836) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine.

Molecular Properties

Compound Name[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine
PubChem CID167874836
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine
SMILESCS(=O)(=O)c1cccc(OCc2cn(Cc3ncoc3CN)nn2)c1
InChIInChI=1S/C15H17N5O4S/c1-25(21,22)13-4-2-3-12(5-13)23-9-11-7-20(19-18-11)8-14-15(6-16)24-10-17-14/h2-5,7,10H,6,8-9,16H2,1H3
InChIKeyXCNDLQVKMMOMJK-UHFFFAOYSA-N
XLogP0.76
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine?
The IUPAC name of [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine (CID 167874836) is [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine.
What is the SMILES notation for [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine?
The canonical SMILES for [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine is CS(=O)(=O)c1cccc(OCc2cn(Cc3ncoc3CN)nn2)c1.
What is the InChIKey of [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine?
The InChIKey is XCNDLQVKMMOMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-25(21,22)13-4-2-3-12(5-13)23-9-11-7-20(19-18-11)8-14-15(6-16)24-10-17-14/h2-5,7,10H,6,8-9,16H2,1H3.
What are the key properties of [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine?
[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine has a molecular weight of 363.40 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine is sourced from PubChem (CID 167874836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).