4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C13H15ClN6O — CID 62865189

IUPAC4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESClc1nc(N2CCOC3CCCC32)nc(-n2cccn2)n1
InChIInChI=1S/C13H15ClN6O/c14-11-16-12(18-13(17-11)20-6-2-5-15-20)19-7-8-21-10-4-1-3-9(10)19/h2,5-6,9-10H,1,3-4,7-8H2
InChIKeyUXVAAKTZILWGOV-UHFFFAOYSA-N
MW306.76 g/mol
LogP1.47
Rot. Bonds2

About 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 62865189) has the molecular formula C13H15ClN6O and a molecular weight of 306.76 g/mol. Its IUPAC name is 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID62865189
Molecular FormulaC13H15ClN6O
Molecular Weight306.76 g/mol
Exact Mass306.10
IUPAC Name4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESClc1nc(N2CCOC3CCCC32)nc(-n2cccn2)n1
InChIInChI=1S/C13H15ClN6O/c14-11-16-12(18-13(17-11)20-6-2-5-15-20)19-7-8-21-10-4-1-3-9(10)19/h2,5-6,9-10H,1,3-4,7-8H2
InChIKeyUXVAAKTZILWGOV-UHFFFAOYSA-N
XLogP1.47
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 62865189) is 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Clc1nc(N2CCOC3CCCC32)nc(-n2cccn2)n1.
What is the InChIKey of 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is UXVAAKTZILWGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O/c14-11-16-12(18-13(17-11)20-6-2-5-15-20)19-7-8-21-10-4-1-3-9(10)19/h2,5-6,9-10H,1,3-4,7-8H2.
What are the key properties of 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 306.76 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 62865189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).