4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine

C22H31ClN8O2 — CID 6990754

About 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine

4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine (PubChem CID 6990754) has the molecular formula C22H31ClN8O2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine
• PubChem CID: 6990754
• Molecular Formula: C22H31ClN8O2
• Molecular Weight: 475.00 g/mol
• Exact Mass: 474.23
• IUPAC Name: 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine
• SMILES: CC(C)(C)[C@@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1C(C)(C)N1CCOCC1
• InChI: InChI=1S/C22H31ClN8O2/c1-21(2,3)18(19(30-15-24-14-25-30)33-17-8-6-16(23)7-9-17)31-20(26-27-28-31)22(4,5)29-10-12-32-13-11-29/h6-9,14-15,18-19H,10-13H2,1-5H3/t18-,19+/m1/s1
• InChIKey: JOBKGGOKFSIKNH-MOPGFXCFSA-N
• XLogP: 3.35
• TPSA: 96.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.00
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine?

The IUPAC name of 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine (CID 6990754) is 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine.

What is the SMILES notation for 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine?

The canonical SMILES for 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine is CC(C)(C)[C@@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1C(C)(C)N1CCOCC1.

What is the InChIKey of 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine?

The InChIKey is JOBKGGOKFSIKNH-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H31ClN8O2/c1-21(2,3)18(19(30-15-24-14-25-30)33-17-8-6-16(23)7-9-17)31-20(26-27-28-31)22(4,5)29-10-12-32-13-11-29/h6-9,14-15,18-19H,10-13H2,1-5H3/t18-,19+/m1/s1.

What are the key properties of 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine?

4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine has a molecular weight of 475.00 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine is sourced from PubChem (CID 6990754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).