4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C13H16ClN5O — CID 102918670

IUPAC4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESClc1cc(N2CCOC3CCCCC32)n2ncnc2n1
InChIInChI=1S/C13H16ClN5O/c14-11-7-12(19-13(17-11)15-8-16-19)18-5-6-20-10-4-2-1-3-9(10)18/h7-10H,1-6H2
InChIKeyWPWSXDWXCKFYQP-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.93
Rot. Bonds1

About 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 102918670) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID102918670
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESClc1cc(N2CCOC3CCCCC32)n2ncnc2n1
InChIInChI=1S/C13H16ClN5O/c14-11-7-12(19-13(17-11)15-8-16-19)18-5-6-20-10-4-2-1-3-9(10)18/h7-10H,1-6H2
InChIKeyWPWSXDWXCKFYQP-UHFFFAOYSA-N
XLogP1.93
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
CID 100900160
4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-ethylmorpholine
CID 102918480
2-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 102918993
7-(azepan-1-yl)-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102918340
5-chloro-7-(2,4-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102919199
1-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
CID 102918257
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile
CID 83076239
5-chloro-7-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102918816
5-chloro-7-(4-methylazepan-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102918844
7-(3-tert-butylpyrrolidin-1-yl)-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102919125
[1-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]methanol
CID 102919086
5-chloro-7-(1,3-dihydroisoindol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102918736

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 102918670) is 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Clc1cc(N2CCOC3CCCCC32)n2ncnc2n1.
What is the InChIKey of 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is WPWSXDWXCKFYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c14-11-7-12(19-13(17-11)15-8-16-19)18-5-6-20-10-4-2-1-3-9(10)18/h7-10H,1-6H2.
What are the key properties of 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 293.76 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 102918670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).