3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile

C21H17N7O2 — CID 122658897

IUPAC3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H17N7O2/c22-12-14-3-1-4-15(11-14)30-21-25-19(16-5-2-6-18-17(16)13-23-27-18)24-20(26-21)28-7-9-29-10-8-28/h1-6,11,13H,7-10H2,(H,23,27)
InChIKeyQXCKVZBMDSWVEZ-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.92
Rot. Bonds4

About 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile

3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile (PubChem CID 122658897) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile
PubChem CID122658897
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H17N7O2/c22-12-14-3-1-4-15(11-14)30-21-25-19(16-5-2-6-18-17(16)13-23-27-18)24-20(26-21)28-7-9-29-10-8-28/h1-6,11,13H,7-10H2,(H,23,27)
InChIKeyQXCKVZBMDSWVEZ-UHFFFAOYSA-N
XLogP2.92
TPSA112.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile?
The IUPAC name of 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile (CID 122658897) is 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile is N#Cc1cccc(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile?
The InChIKey is QXCKVZBMDSWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c22-12-14-3-1-4-15(11-14)30-21-25-19(16-5-2-6-18-17(16)13-23-27-18)24-20(26-21)28-7-9-29-10-8-28/h1-6,11,13H,7-10H2,(H,23,27).
What are the key properties of 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile?
3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile has a molecular weight of 399.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile is sourced from PubChem (CID 122658897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).