4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine

C13H12ClN7O — CID 134145645

IUPAC4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine
SMILESClc1ccccc1-c1nnc2nnc(N3CCOCC3)nn12
InChIInChI=1S/C13H12ClN7O/c14-10-4-2-1-3-9(10)11-15-16-12-17-18-13(19-21(11)12)20-5-7-22-8-6-20/h1-4H,5-8H2
InChIKeyYDLFVIZYGAMSFL-UHFFFAOYSA-N
MW317.74 g/mol
LogP1.07
Rot. Bonds2

About 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine

4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine (PubChem CID 134145645) has the molecular formula C13H12ClN7O and a molecular weight of 317.74 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine
PubChem CID134145645
Molecular FormulaC13H12ClN7O
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine
SMILESClc1ccccc1-c1nnc2nnc(N3CCOCC3)nn12
InChIInChI=1S/C13H12ClN7O/c14-10-4-2-1-3-9(10)11-15-16-12-17-18-13(19-21(11)12)20-5-7-22-8-6-20/h1-4H,5-8H2
InChIKeyYDLFVIZYGAMSFL-UHFFFAOYSA-N
XLogP1.07
TPSA81.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine?
The IUPAC name of 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine (CID 134145645) is 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine.
What is the SMILES notation for 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine?
The canonical SMILES for 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine is Clc1ccccc1-c1nnc2nnc(N3CCOCC3)nn12.
What is the InChIKey of 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine?
The InChIKey is YDLFVIZYGAMSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN7O/c14-10-4-2-1-3-9(10)11-15-16-12-17-18-13(19-21(11)12)20-5-7-22-8-6-20/h1-4H,5-8H2.
What are the key properties of 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine?
4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine has a molecular weight of 317.74 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-yl]morpholine is sourced from PubChem (CID 134145645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).