3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane

C11H12ClN5O — CID 141400620

IUPAC3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane
SMILESClc1ccccc1-n1ncnc1N1CCCON1
InChIInChI=1S/C11H12ClN5O/c12-9-4-1-2-5-10(9)17-11(13-8-14-17)16-6-3-7-18-15-16/h1-2,4-5,8,15H,3,6-7H2
InChIKeyVNWIKICSVYCYRB-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.57
Rot. Bonds2

About 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane

3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane (PubChem CID 141400620) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane
PubChem CID141400620
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane
SMILESClc1ccccc1-n1ncnc1N1CCCON1
InChIInChI=1S/C11H12ClN5O/c12-9-4-1-2-5-10(9)17-11(13-8-14-17)16-6-3-7-18-15-16/h1-2,4-5,8,15H,3,6-7H2
InChIKeyVNWIKICSVYCYRB-UHFFFAOYSA-N
XLogP1.57
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 84672776
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1-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-piperidin-1-ylmethanimine
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1-(2-chlorophenyl)piperazine
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2-chloro-6-(1,2-oxazolidin-2-yl)aniline
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1-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperidine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane?
The IUPAC name of 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane (CID 141400620) is 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane.
What is the SMILES notation for 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane?
The canonical SMILES for 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane is Clc1ccccc1-n1ncnc1N1CCCON1.
What is the InChIKey of 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane?
The InChIKey is VNWIKICSVYCYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c12-9-4-1-2-5-10(9)17-11(13-8-14-17)16-6-3-7-18-15-16/h1-2,4-5,8,15H,3,6-7H2.
What are the key properties of 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane?
3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane has a molecular weight of 265.70 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]oxadiazinane is sourced from PubChem (CID 141400620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).