3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole

C15H13Cl2N5O2 — CID 126784521

IUPAC3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole
SMILESCC1(Cn2cc(-c3nc(-c4c(Cl)cccc4Cl)no3)nn2)COC1
InChIInChI=1S/C15H13Cl2N5O2/c1-15(7-23-8-15)6-22-5-11(19-21-22)14-18-13(20-24-14)12-9(16)3-2-4-10(12)17/h2-5H,6-8H2,1H3
InChIKeyQBXQUHSDKGPPCK-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.34
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole

3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole (PubChem CID 126784521) has the molecular formula C15H13Cl2N5O2 and a molecular weight of 366.21 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole
PubChem CID126784521
Molecular FormulaC15H13Cl2N5O2
Molecular Weight366.21 g/mol
Exact Mass365.04
IUPAC Name3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole
SMILESCC1(Cn2cc(-c3nc(-c4c(Cl)cccc4Cl)no3)nn2)COC1
InChIInChI=1S/C15H13Cl2N5O2/c1-15(7-23-8-15)6-22-5-11(19-21-22)14-18-13(20-24-14)12-9(16)3-2-4-10(12)17/h2-5H,6-8H2,1H3
InChIKeyQBXQUHSDKGPPCK-UHFFFAOYSA-N
XLogP3.34
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole (CID 126784521) is 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole is CC1(Cn2cc(-c3nc(-c4c(Cl)cccc4Cl)no3)nn2)COC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is QBXQUHSDKGPPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O2/c1-15(7-23-8-15)6-22-5-11(19-21-22)14-18-13(20-24-14)12-9(16)3-2-4-10(12)17/h2-5H,6-8H2,1H3.
What are the key properties of 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole?
3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 366.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 126784521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).